2020
| Structure of the essential inner membrane lipopolysaccharide–PbgA complex Nature (2020) doi |
| Snapshots and ensembles of BTK and cIAP1 protein degrader ternary complexes Nature Chemical Biology (2020) doi |
| Structural insights into probe-dependent positive allosterism of the GLP-1 receptor Nature Chemical Biology (2020) doi |
| Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex Nature Chemical Biology 16 (1) (2020) 15-23 doi |
| AdipoR1/AdipoR2 dual agonist recovers nonalcoholic steatohepatitis and related fibrosis via endoplasmic reticulum-mitochondria axis Nature Communications 11 (1) (2020) 5807 doi |
| IRES-targeting small molecule inhibits enterovirus 71 replication via allosteric stabilization of a ternary complex Nature Communications 11 (1) (2020) 4775 doi |
| Development of an exon skipping therapy for X-linked Alport syndrome with truncating variants in COL4A5 Nature Communications 11 (1) (2020) 2777 doi |
| B38-CAP is a bacteria-derived ACE2-like enzyme that suppresses hypertension and cardiac dysfunction Nature Communications 11 (1) (2020) 1058 doi |
| A predator-prey interaction between a marine Pseudoalteromonas sp. and Gram-positive bacteria Nature Communications 11 (1) (2020) 285 doi |
| The Indian cobra reference genome and transcriptome enables comprehensive identification of venom toxins Nature Genetics (2020) doi |
| Macromolecular modeling and design in Rosetta: recent methods and frameworks Nature Methods (2020) doi |
| Discovery of CJ-2360 as a Potent and Orally Active Inhibitor of Anaplastic Lymphoma Kinase Capable of Achieving Complete Tumor Regression Journal of Medicinal Chemistry (2020) doi |
| Discovery of Novel 2-Aniline-1,4-naphthoquinones as Potential New Drug Treatment for Leber’s Hereditary Optic Neuropathy (LHON) Journal of Medicinal Chemistry (2020) doi |
| Discovery of IPN60090, a Clinical Stage Selective Glutaminase-1 (GLS-1) Inhibitor with Excellent Pharmacokinetic and Physicochemical Properties Journal of Medicinal Chemistry (2020) doi |
| Design, Synthesis, and Structure–Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase Journal of Medicinal Chemistry (2020) doi |
| Structure-Based Discovery of Novel Ligands for the Orexin 2 Receptor Journal of Medicinal Chemistry (2020) doi |
| Photohormones Enable Optical Control of the Peroxisome Proliferator-Activated Receptor Gamma (PPAR) Journal of Medicinal Chemistry (2020) doi |
| Rational Design of Suprastat, a Novel Selective Histone Deacetylase 6 Inhibitor with the Ability to Potentiate Immunotherapy in Melanoma Models Journal of Medicinal Chemistry (2020) doi |
| Discovery of a Copper-Based Mcl-1 Inhibitor as an Effective Antitumor Agent Journal of Medicinal Chemistry (2020) doi |
| Identification and Optimization of Pyrrolidine Derivatives as Highly Potent Ghrelin Receptor Full Agonists Journal of Medicinal Chemistry (2020) doi |
| Chemoreactive-inspired discovery of influenza A virus dual inhibitor to block hemagglutinin-mediated adsorption and membrane fusion Journal of Medicinal Chemistry (2020) doi |
| Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT Journal of Medicinal Chemistry (2020) doi |
| Design and Synthesis of a Trifunctional Molecular System “Programmed” to Block Epidermal Growth Factor Receptor Tyrosine Kinase, Induce High Levels of DNA Damage, and Inhibit the DNA Repair Enzyme (Poly(ADP-ribose) Polymerase) in Prostate Cancer Cells Journal of Medicinal Chemistry (2020) doi |
| Chemists: AI is here, unite to get the benefits Journal of Medicinal Chemistry (2020) doi |
| Discovery of SHP2-D26 as a First, Potent, and Effective PROTAC Degrader of SHP2 Protein Journal of Medicinal Chemistry (2020) doi |
| Structural studies on the inhibitory binding mode of aromatic coumarinic esters to human kallikrein-related peptidase 7 Journal of Medicinal Chemistry (2020) doi |
| Discovery of M-808 as a Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin–MLL Interaction with Strong In Vivo Antitumor Activity Journal of Medicinal Chemistry (2020) doi |
| Computational Chemistry on a Budget – Supporting Drug Discovery with Limited Resources Journal of Medicinal Chemistry (2020) doi |
| Discovery of a Dual Tubulin Polymerization and Cell Division Cycle 20 Homologue Inhibitor via Structural Modification on Apcin Journal of Medicinal Chemistry (2020) doi |
| Molecular Interactions of Pyrazine-based Compounds to Proteins Journal of Medicinal Chemistry (2020) doi |
| Interrogating the lactate dehydrogenase tetramerization site using (stapled) peptides Journal of Medicinal Chemistry (2020) doi |
| Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133 Journal of Medicinal Chemistry (2020) doi |
| Computational Method for Structure-Based Analysis of SAR Transfer Journal of Medicinal Chemistry (2020) doi |
| Breaking the Glass Ceiling in Simulation and Modeling: Women in Pharmaceutical Discovery Journal of Medicinal Chemistry (2020) doi |
| Journeying Through the Field of Medicinal Chemistry: Perspectives from Graduate Researchers Journal of Medicinal Chemistry (2020) doi |
| Discovery of a Small Side Cavity in Sphingosine Kinase 2 that Enhances Inhibitor Potency and Selectivity Journal of Medicinal Chemistry (2020) doi |
| Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors European Journal of Medicinal Chemistry 207 (2020) 112848 doi |
| Design, synthesis and biological evaluation of novel 2,4-diaryl pyrimidine derivatives as selective EGFRL858R/T790M inhibitors European Journal of Medicinal Chemistry (2020) 113019 doi |
| 2-((1-phenyl-1H-1,2,3-triazol-4-yl)methyl)-2-azabicyclo[3.2.1]octan-3-one derivatives: simplification and modification of aconitine scaffold for the discovery of novel anticancer agents European Journal of Medicinal Chemistry (2020) 112988 doi |
| Exploring the ability of dihydropyrimidine-5-carboxamide and 5-benzyl-2,4-diaminopyrimidine-based analogues for the selective inhibition of L. major Dihydrofolate reductase European Journal of Medicinal Chemistry (2020) 112986 doi |
| Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells European Journal of Medicinal Chemistry (2020) 112985 doi |
| Design, Synthesis and Biological Evaluation of Novel Naphthoquinone-4-aminobenzensulfonamide/carboxamide Derivatives as Proteasome Inhibitors European Journal of Medicinal Chemistry (2020) 112890 doi |
| Amphiphilic Desmuramyl Peptides for the Rational Design of New Vaccine Adjuvants: Synthesis, In Vitro Modulation of Inflammatory Response and Molecular Docking Studies European Journal of Medicinal Chemistry (2020) 112863 doi |
| Activity cliffs produced by single-atom modification of active compounds: systematic identification and rationalization based on X-ray structures European Journal of Medicinal Chemistry (2020) 112846 doi |
| Structure guided design and synthesis of furyl thiazolidinedione derivatives as inhibitors of GLUT 1 and GLUT 4, and evaluation of their anti-leukemic potential European Journal of Medicinal Chemistry 202 (2020) 112603 doi |
| Discovery of novel VX-809 hybrid derivatives as F508del-CFTR correctors by molecular modeling, chemical synthesis and biological assays European Journal of Medicinal Chemistry (2020) 112833 doi |
| Discovery of the first potent and selective αvβ5 integrin inhibitor based on an amide-containing core European Journal of Medicinal Chemistry (2020) 112719 doi |
| Synthesis of biphenyl oxazole derivatives via Suzuki coupling and biological evaluations as nucleotide pyrophosphatase/phosphodiesterase-1 and -3 inhibitors European Journal of Medicinal Chemistry (2020) 112759 doi |
| Expanding the anticancer potential of 1,2,3-triazoles via simultaneously targeting Cyclooxygenase-2, 15-lipoxygenase and tumor-associated carbonic anhydrases European Journal of Medicinal Chemistry 200 (2020) 112439 doi |
| Design, synthesis, in vitro and in vivo biological evaluation of 2-amino-3-aroylbenzo[b]furan derivatives as highly potent tubulin polymerization inhibitors European Journal of Medicinal Chemistry 200 (2020) 112448 doi |
| Identification of a new series of flavopiridol-like structures as kinase inhibitors with high cytotoxic potency European Journal of Medicinal Chemistry 199 (2020) 112355 doi |
| Design, synthesis and biological evaluation of pyrazolo[3,4-d]pyrimidine-based protein kinase D inhibitors European Journal of Medicinal Chemistry (2020) 112638 doi |
| (±)-trans-2-phenyl-2,3-dihydrobenzofurans as leishmanicidal agents: synthesis, in vitro evaluation and SAR analysis European Journal of Medicinal Chemistry (2020) 112493 doi |
| A combinatorial target screening strategy for deorphaning macromolecular targets of natural product European Journal of Medicinal Chemistry (2020) 112644 doi |
| Identification of Novel Quinoline Analogues Bearing Thiazolidinones as Potent Kinase Inhibitors for the Treatment of Colorectal Cancer European Journal of Medicinal Chemistry (2020) 112643 doi |
| Identifying representative kinases for inhibitor evaluation via systematic analysis of compound-based target relationships European Journal of Medicinal Chemistry (2020) 112641 doi |
| Open and rearranged norbornane derived polycyclic cage molecules as potential neuroprotective agents through attenuation of MPP+- and calcium overload-induced excitotoxicity in neuroblastoma SH-SY5Y cells European Journal of Medicinal Chemistry (2020) 112617 doi |
| Rationally Engineered Prolyl Endopeptidases from Sphingomonas Capsulata with Improved Hydrolytic Activity towards Pathogenic Peptides of Celiac Diseases European Journal of Medicinal Chemistry (2020) 112499 doi |
| Design, synthesis and biological evaluation of rasagiline-clorgyline hybrids as novel dual inhibitors of monoamine oxidase-B and amyloid-β aggregation against Alzheimer's disease European Journal of Medicinal Chemistry (2020) 112475 doi |
| Discovery of first-in-class multi-target adenosine A2A receptor antagonists-carbonic anhydrase IX and XII inhibitors. 8-Amino-6-aryl-2-phenyl-1,2,4-triazolo [4,3-a]pyrazin-3-one derivatives as new potential antitumor agents European Journal of Medicinal Chemistry (2020) 112478 doi |
| Radiomodulatory effect of a non-electrophilic NQO1 inducer identified in a screen of new 6, 8-diiodoquinolin-4(3H)-ones carrying a sulfonamide moiety European Journal of Medicinal Chemistry (2020) 112467 doi |
| Iodoquinazolinones bearing benzenesulfonamide as human carbonic anhydrase I, II, IX and XII inhibitors: Synthesis, biological evaluation and radiosensitizing activity European Journal of Medicinal Chemistry (2020) 112449 doi |
| Synthesis and anticancer activity of thiourea derivatives bearing a benzodioxole moiety with EGFR inhibitory activity, apoptosis assay and molecular docking study European Journal of Medicinal Chemistry (2020) 112363 doi |
| Antioxidant activity of novel quinazolinones bearing sulfonamide: Potential radiomodulatory effects on liver tissues via NF-κB/ PON1 pathway European Journal of Medicinal Chemistry (2020) 112333 doi |
| Ligand- and structural-based discovery of potential small molecules that target the colchicine site of tubulin for cancer treatment European Journal of Medicinal Chemistry (2020) 112328 doi |
| Design, synthesis, and pharmacological evaluation of 4- or 6-phenyl-pyrimidine derivatives as novel and selective Janus kinase 3 inhibitors European Journal of Medicinal Chemistry 191 (2020) 112148 doi |
| Identification of tetracyclic lactams as NMDA receptor antagonists with potential application in neurological disorders European Journal of Medicinal Chemistry (2020) 112242 doi |
| Negative allosteric modulators of the GluN2B NMDA receptor with phenylethylamine structure embedded in ring-expanded and ring-contracted scaffolds European Journal of Medicinal Chemistry 190 (2020) 112138 doi |
| Ferrocene-containing hybrids as potential anticancer agents: Current developments, mechanisms of action and structure-activity relationships European Journal of Medicinal Chemistry 190 (2020) 112109 doi |
| Comparative analysis of the dual EGFR-DNA targeting and growth inhibitory properties of 6-mono-alkylamino- and 6,6-dialkylaminoquinazoline-based type II combi-molecules European Journal of Medicinal Chemistry (2020) 112185 doi |
| Discovery of pyrazole derivatives as cellular active inhibitors of histone lysine specific demethylase 5B (KDM5B/JARID1B) European Journal of Medicinal Chemistry (2020) 112161 |
| Pyrrolo and pyrrolopyrimidine sulfonamides act as cytotoxic agents in hypoxia via inhibition of transmembrane carbonic anhydrases European Journal of Medicinal Chemistry 188 (2020) 112021 doi |
| Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping European Journal of Medicinal Chemistry 187 (2020) 111941 doi |
| Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors European Journal of Medicinal Chemistry (2020) 112107 doi |
| β-Lactams with antiproliferative and antiapoptotic activity in breast and chemoresistant colon cancer cells European Journal of Medicinal Chemistry (2020) 112050 doi |
| Multi-spectroscopic investigation, molecular docking and molecular dynamic simulation of competitive interactions between flavonoids (quercetin and rutin) and sorafenib for binding to human serum albumin International Journal of Biological Macromolecules 165 (2020) 2451-2461 |
| Construction and biochemical characterization of a novel hybrid alginate lyase with high activity by module recombination to prepare alginate oligosaccharides International Journal of Biological Macromolecules (2020) doi |
| Intracellular protein kinase CK2 inhibition by ferulic acid-based trimodal nanodevice International Journal of Biological Macromolecules (2020) doi |
| Analysis of the anti-inflammatory effect of the aptamer LA27 and its binding mechanism International Journal of Biological Macromolecules (2020) doi |
| Characterization of the trypsin-III from Monterey sardine (Sardinops caeruleus): Insights on the cold-adaptation from the A236N mutant International Journal of Biological Macromolecules (2020) doi |
| Role of carboxylic group pattern on protein surface in the recognition of iron oxide nanoparticles: A key for protein corona formation International Journal of Biological Macromolecules (2020) doi |
| Chemoinformatics-based enumeration of chemical libraries: a tutorial Journal of Cheminformatics 12 (1) (2020) 64 doi |
| Predicting liver cytosol stability of small molecules Journal of Cheminformatics 12 (1) (2020) 21 doi |
| COVER: conformational oversampling as data augmentation for molecules Journal of Cheminformatics 12 (1) (2020) 18 doi |
| ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning Journal of Cheminformatics 12 (1) (2020) 16 doi |
| Engineering cofactor supply and NADH-dependent d-galacturonic acid reductases for redox-balanced production of l-galactonate in Saccharomyces cerevisiae Scientific Reports 10 (1) (2020) 19021 doi |
| Structure-based design and discovery of novel anti-tissue factor antibodies with cooperative double-point mutations, using interaction analysis Scientific Reports 10 (1) (2020) 17590 doi |
| Long-acting antibody ligand mimetics for HER4-selective agonism Scientific Reports 10 (1) (2020) 17257 doi |
| Data based predictive models for odor perception Scientific Reports 10 (1) (2020) 17136 doi |
| Mechanistic insights into the loss-of-function mechanisms of rare human D-amino acid oxidase variants implicated in amyotrophic lateral sclerosis Scientific Reports 10 (1) (2020) 17146 doi |
| Solution structure of the Hop TPR2A domain and investigation of target druggability by NMR, biochemical and in silico approaches Scientific Reports 10 (1) (2020) 16000 doi |
| Integrated structural and functional analysis of the protective effects of kinetin against oxidative stress in mammalian cellular systems Scientific Reports 10 (1) (2020) 13330 doi |
| Exploring the molecular determinants for subtype-selectivity of 2-amino-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid analogs as betaine/GABA transporter 1 (BGT1) substrate-inhibitors Scientific Reports 10 (1) (2020) 12992 doi |
| Conservation of Cdc14 phosphatase specificity in plant fungal pathogens: implications for antifungal development Scientific Reports 10 (1) (2020) 12073 doi |
| Synthesis, in vitro urease inhibitory potential and molecular docking study of benzofuran-based-thiazoldinone analogues Scientific Reports 10 (1) (2020) 10673 doi |
| Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity Scientific Reports 10 (1) (2020) 9823 doi |
| PKA and Ube3a regulate SK2 channel trafficking to promote synaptic plasticity in hippocampus: Implications for Angelman Syndrome Scientific Reports 10 (1) (2020) 9824 doi |
| Discovery of a new sialic acid binding region that regulates Siglec-7 Scientific Reports 10 (1) (2020) 8647 doi |
| Alteration of Protein Binding Affinities by Aqueous Two-Phase Systems Revealed by Pressure Perturbation Scientific Reports 10 (1) (2020) 8074 doi |
| Comparative Analyses of the Conformational Dynamics Between the Soluble and Membrane-Bound Cytokine Receptors Scientific Reports 10 (1) (2020) 7399 doi |
| N,N-Dimethylaminopyrene as a fluorescent affinity mass tag for ligand-binding mode analysis Scientific Reports 10 (1) (2020) 7311 doi |
| Nucleic acid recognition and antiviral activity of 1,4-substituted terphenyl compounds mimicking all faces of the HIV-1 Rev protein positively-charged α-helix Scientific Reports 10 (1) (2020) 7190 doi |
| Effect of UVC Irradiation on the Oxidation of Histidine in Monoclonal Antibodies Scientific Reports 10 (1) (2020) 6333 doi |
| Synthesis, biological activity and molecular modeling study of novel 1,2,4-triazolo[4,3-b][1,2,4,5]tetrazines and 1,2,4-triazolo[4,3-b][1,2,4]triazines Scientific Reports 10 (1) (2020) 6137 doi |
| N-Phenethyl Substitution in 14-Methoxy-N-methylmorphinan-6-ones Turns Selective µ Opioid Receptor Ligands into Dual µ/δ Opioid Receptor Agonists Scientific Reports 10 (1) (2020) 5653 doi |
| Human PZP and common marmoset A2ML1 as pregnancy related proteins Scientific Reports 10 (1) (2020) 5088 doi |
| T-Cell Receptor Variable β Domains Rigidify During Affinity Maturation Scientific Reports 10 (1) (2020) 4472 doi |
| UHPLC-QTOF-MS/MS based phytochemical characterization and anti-hyperglycemic prospective of hydro-ethanolic leaf extract of Butea monosperma Scientific Reports 10 (1) (2020) 3530 doi |
| Evolved Fusarium oxysporum laccase expressed in Saccharomyces cerevisiae Scientific Reports 10 (1) (2020) 3244 doi |
| Improvement in predicting drug sensitivity changes associated with protein mutations using a molecular dynamics based alchemical mutation method Scientific Reports 10 (1) (2020) 2161 doi |
| Target protein-oriented isolation of Hes1 dimer inhibitors using protein based methods Scientific Reports 10 (1) (2020) 1381 doi |
| Sodium-induced population shift drives activation of thrombin Scientific Reports 10 (1) (2020) 1086 doi |
| Targeting Forward and Reverse EphB4/EFNB2 Signaling by a Peptide with Dual Functions Scientific Reports 10 (1) (2020) 520 doi |
| Pharmacological properties and biochemical mechanisms of μ-opioid receptor ligands might be due to different binding poses: MD Studies Future Medicinal Chemistry (2020) doi |
| Identification of Noncompetitive Protein–Ligand Interactions for Structural Optimization Journal of Chemical Information and Modeling (2020) doi |
| Discovery of Dual FGFR4 and EGFR Inhibitors by Machine Learning and Biological Evaluation Journal of Chemical Information and Modeling (2020) doi |
| Assessment of the fragment docking program SEED Journal of Chemical Information and Modeling (2020) doi |
| MovableType Software for Fast Free-Energy based Virtual Screening: Protocol Development, Deployment, Validation and Assessment Journal of Chemical Information and Modeling (2020) doi |
| The use of methods of computer-aided drug discovery in the development of topoisomerase-II inhibitors. Applications and future directions Journal of Chemical Information and Modeling (2020) doi |
| AutoPH4: An automated method for generating pharmacophore models from protein binding pockets Journal of Chemical Information and Modeling (2020) doi |
| Solvation Thermodynamics in Different Solvents – Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory Journal of Chemical Information and Modeling (2020) doi |
| How Do Small Molecule Aggregates Inhibit Enzyme Activity? A Molecular Dynamics Study Journal of Chemical Information and Modeling (2020) doi |
| Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers Journal of Chemical Information and Modeling (2020) doi |
| Coarse-grained diffraction template matching model to retrieve multi-conformational models for biomolecule structures from noisy diffraction patterns Journal of Chemical Information and Modeling (2020) doi |
| Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method Journal of Chemical Information and Modeling (2020) doi |
| Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation Journal of Chemical Information and Modeling (2020) doi |
| Higher Accuracy Achieved for Protein-Ligand Binding Pose Prediction by Elastic Network Model Based Ensemble Docking Journal of Chemical Information and Modeling (2020) doi |
| Improving Docking-based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring Journal of Chemical Information and Modeling (2020) doi |
| Catalytic Site pKa Values of Aspartic, Cysteine and Serine Proteases – Constant pH MD Simulations Journal of Chemical Information and Modeling (2020) doi |
| TeroKit: A Database-driven Web Server for Terpenome Research Journal of Chemical Information and Modeling (2020) doi |
| Cov_FB3D: A de novo covalent drug design protocol integrating the BA-SAMP strategy and machine-learning-based synthetic tractability evaluation Journal of Chemical Information and Modeling (2020) doi |
| Experimental error, kurtosis, activity cliffs, and methodology: What limits the predictivity of QSAR models? Journal of Chemical Information and Modeling (2020) doi |
| Flexible fitting of small-molecules into electron microscopy maps using molecular dynamics simulations with Neural Network Potentials Journal of Chemical Information and Modeling (2020) doi |
| Structural Analysis and Identification of False Positive Hits in Luciferase-based Assays Journal of Chemical Information and Modeling (2020) doi |
| STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug binding Journal of Chemical Information and Modeling (2020) doi |
| Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate PXR Activation Journal of Chemical Information and Modeling (2020) doi |
| Structural stability predicts the binding mode of protein-ligand complexes Journal of Chemical Information and Modeling (2020) doi |
| Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization and Testing of GIST-based Solvent Functionals Journal of Chemical Information and Modeling (2020) doi |
| Development of Pyridazine Derivatives as Potential EGFR inhibitors and Apoptosis Inducers: Design, Synthesis, Anticancer Evaluation, and Molecular Modeling Studies Bioorganic Chemistry (2020) 104473 doi |
| Identification of novel scaffold using ligand and structure based approach targeting shikimate kinase Bioorganic Chemistry (2020) 104083 doi |
| Synthesis, characterization, in vitro tissue-nonspecific alkaline phosphatase (TNAP) and intestinal alkaline phosphatase (IAP) inhibition studies and computational evaluation of novel thiazole derivatives Bioorganic Chemistry (2020) 104088 doi |
| Novel triazolophthalazine-hydrazone hybrids as potential PCAF inhibitors: Design, synthesis, in vitro anticancer evaluation, apoptosis, and molecular docking studies Bioorganic Chemistry 100 (2020) 103899 doi |
| Structural optimization of imidazothiazole derivatives affords a new promising series as B-Raf V600E inhibitors; synthesis, in vitro assay and in silico screening Bioorganic Chemistry 100 (2020) 103967 doi |
| Design, Synthesis and Neuropharmacological Evaluation of New 2,4-Disbsituted-1,5-Benzodiazepines as CNS Active Agents Bioorganic Chemistry (2020) 104010 doi |
| 2-Anilinopyrimidine derivatives: Design, synthesis, in vitro anti-proliferative activity, EGFR and ARO inhibitory activity, cell cycle analysis and molecular docking study Bioorganic Chemistry 99 (2020) 103798 doi |
| Discovery of novel dual PPARα/δ agonists based on benzimidazole scaffold for the treatment of non-alcoholic fatty liver disease Bioorganic Chemistry 99 (2020) 103803 doi |
| Nitric oxide inhibitory iridoids as potential anti-inflammatory agents from Valeriana jatamansi Bioorganic Chemistry (2020) 103974 doi |
| Synthesis and molecular docking study of new pyrazole derivatives as potent anti-breast cancer agents targeting VEGFR-2 kinase Bioorganic Chemistry (2020) 103916 doi |
| Discovery of novel N-substituted thiazolidinediones (TZDs) as HDAC8 inhibitors: in-silico studies, synthesis, and biological evaluation Bioorganic Chemistry (2020) 103934 doi |
| Synthesis, in vivo anti-inflammatory, COX-1/COX-2 and 5-LOX inhibitory activities of new 2,3,4-trisubstituted thiophenes Bioorganic Chemistry (2020) 103890 doi |
| Discovery of thiazole-based-chalcones and 4-hetarylthiazoles as potent anticancer agents: Synthesis, docking study and anticancer activity Bioorganic Chemistry 98 (2020) 103761 doi |
| Synthesis, Evaluation of Thymidine Phosphorylase and Angiogenic Inhibitory Potential of Ciprofloxacin Analogues: Repositioning of Ciprofloxacin from Antibiotic to Future Anticancer Drugs Bioorganic Chemistry (2020) 103876 doi |
| 1,4,5,6,7,8-Hexahydroquinolines and 5,6,7,8-tetrahydronaphthalenes: A new class of antitumor agents targeting the colchicine binding site of tubulin Bioorganic Chemistry (2020) 103831 doi |
| Antimicrobial evaluation of thiadiazino and thiazolo quinoxaline hybrids as potential DNA gyrase inhibitors; design, synthesis, characterization and morphological studies Bioorganic Chemistry (2020) 103841 doi |
| Uses of cyclohexane-1,3-dione for the synthesis of 1,2,4-triazine derivatives as anti-proliferative agents and tyrosine kinases inhibitors Bioorganic Chemistry 97 (2020) 103667 doi |
| Further insight into the dual COX-2 and 15-LOX anti-inflammatory activity of 1,3,4-thiadiazole-thiazolidinone hybrids: The contribution of the substituents at 5th positions is size dependent Bioorganic Chemistry 97 (2020) 103657 doi |
| Design, synthesis and biological evaluation of 2-alkoxycarbonyl-3-anilinoindoles as a new class of potent inhibitors of tubulin polymerization Bioorganic Chemistry 97 (2020) 103665 doi |
| Some 1,3,5-Trisubstituted Pyrazoline Derivatives Targeting Breast Cancer: Design, Synthesis, Cytotoxic activity, EGFR inhibition and Molecular docking Bioorganic Chemistry (2020) 103780 doi |
| The Rational Design, Synthesis, and Antimicrobial Investigation of 2-Amino-4-Methylthiazole Analogues Inhibitors of GlcN-6-P Synthase Bioorganic Chemistry (2020) 103781 doi |
| Synthesis, biological evaluation, and docking studies of new pyrazole-based thiourea and sulfonamide derivatives as inhibitors of nucleotide pyrophosphatase/phosphodiesterase Bioorganic Chemistry (2020) 103783 doi |
| Extending the use of tadalafil scaffold: development of novel selective phosphodiesterase 5 inhibitors and histone deacetylase inhibitors Bioorganic Chemistry (2020) 103742 doi |
| Design and Synthesis of some new 2,4,6-trisubstituted quinazoline EGFR inhibitors as targeted anticancer agents Bioorganic Chemistry (2020) 103726 doi |
| Synthesis, Anticancer Evaluation and Molecular Docking Studies of New Heterocycles Linked to Sulfonamide Moiety as Novel Human Topoisomerase Types I and II Poisons Bioorganic Chemistry (2020) 103725 doi |
| Tacrine-xanomeline and tacrine-iperoxo hybrid ligands: Synthesis and biological evaluation at acetylcholinesterase and M1 muscarinic acetylcholine receptors Bioorganic Chemistry 96 (2020) 103633 doi |
| Antimicrobial screening and pharmacokinetic profiling of novel phenyl-[1,2,4]triazolo[4,3-a]quinoxaline analogues targeting DHFR and E. coli DNA gyrase B Bioorganic Chemistry 96 (2020) 103656 doi |
| Design, synthesis, in vitro antimicrobial evaluation and molecular docking studies of indol-2-one tagged with morpholinosulfonyl moiety as DNA gyrase inhibitors Bioorganic Chemistry 96 (2020) 103619 doi |
| Design, synthesis and biological evaluation of novel 5,6,7-trimethoxy-N-aryl-2-styrylquinolin-4-amines as potential anticancer agents and tubulin polymerization inhibitors Bioorganic Chemistry (2020) 103711 doi |
| Bioactive bisbenzylisoquinoline alkaloids from the roots of Stephania tetrandra Bioorganic Chemistry (2020) 103697 doi |
| Design, green one-pot synthesis and molecular docking study of novel N,N-bis(cyanoacetyl)hydrazines and bis-coumarins as effective inhibitors of DNA gyrase and topoisomerase IV Bioorganic Chemistry (2020) 103672 doi |
| Synthesis of sulpha drug based hydroxytriazene derivatives: anti-diabetic, antioxidant, anti-inflammatory activity and their molecular docking studies Bioorganic Chemistry (2020) 103642 doi |
| Tsaokopyranols A–M, 2,6-epoxydiarylheptanoids from Amomum tsao-ko and their α-glucosidase inhibitory activity Bioorganic Chemistry (2020) 103638 doi |
| Synthesis of some N-aroyl-2-oxindole benzenesulfonamide conjugates with carbonic anhydrase inhibitory activity Bioorganic Chemistry (2020) 103635 doi |
| Novel Pyrazine Based Anti-tubercular Agents: Design, Synthesis, Biological Evaluation and In Silico Studies Bioorganic Chemistry (2020) 103610 doi |
| Structure-based design and optimization of pyrimidine- and 1,2,4-triazolo[4,3-a]pyrimidine-based matrix metalloproteinase-10/13 inhibitors via Dimroth rearrangement towards targeted polypharmacology Bioorganic Chemistry (2020) 103616 doi |
| Benzoxazole Derivatives as New Generation of Anti-breast Cancer Agents Bioorganic Chemistry (2020) 103593 doi |
| Design, synthesis and biological evaluation of erythrina derivatives bearing a 1,2,3-triazole moiety as PARP-1 inhibitors Bioorganic Chemistry (2020) 103575 doi |
| Synthesis, molecular docking and biological evaluation of 2-(thiophen-2-yl)-1H-indoles as potent HIV-1 non-nucleoside reverse transcriptase inhibitors Bioorganic Chemistry 95 (2020) 103521 doi |
| Synthesis and selective inhibitory effects of some 2-oxindole benzenesulfonamide conjugates on human carbonic anhydrase isoforms CA I, CA II, CA IX and CAXII Bioorganic Chemistry 95 (2020) 103514 doi |
| SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics Journal of Computer-Aided Molecular Design (2020) doi |
| The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design Journal of Computer-Aided Molecular Design (2020) doi |
| Prediction of ligand binding mode among multiple cross-docking poses by molecular dynamics simulations Journal of Computer-Aided Molecular Design (2020) doi |
| ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules Journal of Computer-Aided Molecular Design (2020) doi |
| Benchmarking GPCR homology model template selection in combination with de novo loop generation Journal of Computer-Aided Molecular Design (2020) doi |
| Improving the binding affinity estimations of protein–ligand complexes using machine-learning facilitated force field method Journal of Computer-Aided Molecular Design (2020) doi |
| Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach Journal of Computer-Aided Molecular Design (2020) doi |
| SAMPL6 logP challenge: machine learning and quantum mechanical approaches Journal of Computer-Aided Molecular Design (2020) doi |
| Conformational analysis of macrocycles: comparing general and specialized methods Journal of Computer-Aided Molecular Design (2020) doi |
| Promising Terpenes as Natural Antagonists of Cancer: An In-Silico Approach Molecules 25 (1) (2020) doi |
| DNA-Binding and Anticancer Activity of Binuclear Gold(I) Alkynyl Complexes with a Phenanthrenyl Bridging Ligand Molecules 25 (5) (2020) doi |
| Towards an Understanding of the Mode of Action of Human Aromatase Activity for Azoles through Quantum Chemical Descriptors-Based Regression and Structure Activity Relationship Modeling Analysis Molecules 25 (3) (2020) doi |
| AEDG Peptide (Epitalon) Stimulates Gene Expression and Protein Synthesis during Neurogenesis: Possible Epigenetic Mechanism Molecules 25 (3) (2020) doi |
| Oligomeric Procyanidin Nanoliposomes Prevent Melanogenesis and UV Radiation-Induced Skin Epithelial Cell (HFF-1) Damage Molecules 25 (6) (2020) doi |
| Virtual Screening Identifies Chebulagic Acid as an Inhibitor of the M2(S31N) Viral Ion Channel and Influenza A Virus Molecules 25 (12) (2020) doi |
| Targeting Receptor Tyrosine Kinase VEGFR-2 in Hepatocellular Cancer: Rational Design, Synthesis and Biological Evaluation of 1,2-Disubstituted Benzimidazoles Molecules 25 (4) (2020) doi |
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| N-Phenyl Ureidobenzenesulfonates, a Novel Class of Promising Human Dihydroorotate Dehydrogenase Inhibitors Bioorganic & Medicinal Chemistry (2020) 115739 doi |
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| New acrylamide-sulfisoxazole conjugates as dihydropteroate synthase inhibitors Bioorganic & Medicinal Chemistry (2020) 115444 doi |
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| Ligand-Based Design of GLUT Inhibitors as Potential Antitumor Agents Bioorganic & Medicinal Chemistry (2020) 115395 doi |
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| The Molecular Docking of Flavonoids Isolated from Daucus carota as a Dual Inhibitor of MDM2 and MDMX Recent Patents on Anti-Cancer Drug Discovery 15 (2020) 1-1 doi |
| Distinguishing mode of action of compounds inducing craniofacial malformations in zebrafish embryos to support dose-response modeling in combined exposures Reproductive Toxicology (2020) doi |
| In Vitro and In Silico Studies of Secang Wood (Caesalpinia sappan L.) Extracts and Brazilin as Natural Phosphodiesterase-1 (PDE1) Inhibitor for Herbal Cognitive Enhancer Development Research Journal of Pharmacy and Technology 13 (2020) 2269-2274 doi |
| Curcumin and its Analogue Targeting β-Catenin and GSK-3β in Wnt Signaling Pathways: In Vitro and In Silico Study Research Journal of Pharmacy and Technology 13 (2020) 1715-1719 doi |
| Identification of Novel Peptides Targeting DNA Methyltransferase 1 (DNMT-1) for Breast Cancer Treatment Revista Brasileira de Farmacognosia (2020) doi |
| Structure-Activity Relationship and Pharmacological Evaluation of 4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-phenylacetamide as Cholesterol Ester Transfer Protein Inhibitor Revista Brasileira de Farmacognosia 30 (3) (2020) 350-356 doi |
| In vivo anti-nociceptive potential and cyclooxygenases 1 and 2 selectivity of di-naphthodiospyrols from Diospyros lotus Revista Brasileira de Farmacognosia (2020) doi |
| Sesquiterpene Coumarins from Ferula narthex 15-LOX, α-Glucosidase Inhibition and Molecular Docking Studies Revista Brasileira de Farmacognosia (2020) doi |
| Design, synthesis, molecular modelling and in vitro screening of monoamine oxidase inhibitory activities of novel quinazolyl hydrazine derivatives Royal Society Open Science 7 (4) 200050 doi |
| Spectroscopic and molecular docking studies reveal binding characteristics of nazartinib (EGF816) to human serum albumin Royal Society Open Science 7 (1) (2020) 191595 doi |
| Synthesis, In Vitro Anti-HIV Activity, Cytotoxicity, and Computational Studies of Some New Steroids and Their Pyrazoline and Oxime Analogues Russian Journal of Bioorganic Chemistry 46 (5) (2020) 822-836 doi |
| Synthesis of Novel Bi-Heterocycles as Valuable Anti-Diabetic Agents: 2-({5-((2-Amino-1,3-Thiazol-4-yl)methyl)-1,3,4-Oxadiazol-2-yl}sulfanyl)-N-(Substituted)acetamides Russian Journal of Bioorganic Chemistry 46 (4) (2020) 590-598 doi |
| Design, Synthesis, Anti-Cancer Activity, and in silico Studies of Novel Imidazo[1,2-a]pyridine Derivatives Russian Journal of General Chemistry 90 (9) (2020) 1727-1736 doi |
| Novel N-4-PiperazinylCiprofloxacin-Ester Hybrids: Synthesis, Biological Evaluation, and Molecular DockingStudies Russian Journal of General Chemistry 90 (8) (2020) 1558-1565 doi |
| New Polysubstituted Pyrazole Derivatives: Synthesis and Cytotoxicity Studies Russian Journal of General Chemistry 90 (6) (2020) 1062-1068 doi |
| Synthesis and Anti-Proliferative Activity of Novel Tricyclic Compounds Derived from 2-Substituted 1,3-Indandione Russian Journal of General Chemistry 90 (4) (2020) 686-696 doi |
| Exploring RdRp–remdesivir interactions to screen RdRp inhibitors for the management of novel coronavirus 2019-nCoV SAR and QSAR in Environmental Research 31 (11) (2020) 857-867 doi |
| In silico guided designing of 4-(1H-benzo[d]imidazol-2-yl)phenol-based mutual-prodrugs of NSAIDs: synthesis and biological evaluation SAR and QSAR in Environmental Research (2020) 1-24 doi |
| 2D QSAR studies on a series of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one as CETP inhibitors SAR and QSAR in Environmental Research (2020) 1-16 doi |
| Quantitative structure–property relationship of distribution coefficients of organic compounds SAR and QSAR in Environmental Research (2020) 1-12 doi |
| Structure-based discovery of interleukin-33 inhibitors: a pharmacophore modelling, molecular docking, and molecular dynamics simulation approach SAR and QSAR in Environmental Research (2020) 1-22 doi |
| Based on Principles and Insights of COVID-19 Epidemiology, Genome Sequencing, and Pathogenesis: Retrospective Analysis of Sinigrin and ProlixinRX (Fluphenazine) Provides Off-Label Drug Candidates SLAS DISCOVERY: Advancing the Science of Drug Discovery (2020) 2472555220950236 doi |
| In silico evaluation of antimicrobial, antihyaluronidase and bioavailability parameters of rosmarinic acid in Perilla frutescens leaf extracts SN Applied Sciences 2 (9) (2020) 1547 doi |
| Identification of pyrazolotriazinones as potential agents for hyperuricemia treatment by using in vitro and in silico studies SN Applied Sciences 2 (7) (2020) 1298 doi |
| Bioassay-guided isolation of anti-hepatitis B virus flavonoid myricetin-3-O-rhamnoside along with quercetin from Guiera senegalensis leaves Saudi Pharmaceutical Journal (2020) doi |
| Formulation and Evaluation of Cyclodextrin-Based Nanosponges of Griseofulvin as Pediatric Oral Liquid Dosage Form for Enhancing Bioavailability and Masking Bitter Taste Saudi Pharmaceutical Journal (2020) doi |
| Design of an in vitro biocatalytic cascade for the manufacture of islatravir Science 366 (6470) (2019) 1255 doi |
| A mutant form of ERα associated with estrogen insensitivity affects the coupling between ligand binding and coactivator recruitment Science Signaling 13 (650) (2020) eaaw4653 doi |
| Monitoring the Heavy Metal Lead Inside Living Drosophila with a FRET-Based Biosensor Sensors 20 (6) (2020) doi |
| A DNAzyme-rGO coupled fluorescence assay for T4PNK activity in vitro and intracellular imaging Sensors and Actuators B: Chemical (2020) 127884 doi |
| Rational Design of DNA Framework-Based Hybrid Nanomaterials for Anticancer Drug Delivery Small n/a (n/a) (2020) 2002578 doi |
| Parathyroid Hormone Derivative with Reduced Osteoclastic Activity Promoted Bone Regeneration via Synergistic Bone Remodeling and Angiogenesis Small n/a (n/a) (2020) 1905876 doi |
| Crystal structural and in silico studies of Schiff bases derived from 4-aminoantipyrine Solid State Sciences 106 (2020) 106293 doi |
| Phosphodiesterase 1 inhibition and molecular docking study of phytochemicals isolated from stem heartwood of Heterophragma adenophyllum Seem South African Journal of Botany 135 (2020) 274-279 doi |
| Neuroprotective effects of pulicaria undulata essential oil in rotenone model of parkinson's disease in rats: Insights into its anti-inflammatory and anti-oxidant effects South African Journal of Botany 132 (2020) 289-298 doi |
| Metabolic profiling, histopathological anti-ulcer study, molecular docking and molecular dynamics of ursolic acid isolated from Ocimum forskolei Benth. (family Lamiaceae) South African Journal of Botany 131 (2020) 311-319 doi |
| A comprehensive study on narcissus tazetta subsp. tazetta L.: Chemo-profiling, isolation, anticholinesterase activity and molecular docking of amaryllidaceae alkaloids South African Journal of Botany 130 (2020) 148-154 doi |
| Diketopeprazin and Methyl-5-docosenoate from endophytic fungi Aureobasidium pollulan BSS6 with α-Glucosidase inhibition and its validation through molecular docking South African Journal of Botany (2020) doi |
| A Spectroscopic, Thermodynamic and Molecular Docking Study of the Binding Mechanism of Dapoxetine with Calf Thymus DNA South African Journal of Chemistry 73 (2020) 44-50 doi |
| Towards understanding of the interaction of certain carbapenems with protein via combined experimental and theoretical approach Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020) 119005 doi |
| Influence of antioxidant flavonoids quercetin and rutin on the in-vitro binding of neratinib to human serum albumin Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020) 118977 doi |
| Carbazole derivatives containing chalcone analogues targeting topoisomerase II inhibition: First principles characterization and QSAR modelling Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020) 118724 doi |
| An enhanced first derivative synchronous spectrofluorimetric method for determination of the newly co-formulated drugs, amlodipine and celecoxib in pharmaceutical preparation and human plasma Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020) 118533 doi |
| Poziotinib and bovine serum albumin binding characterization and influence of quercetin, rutin, naringenin and sinapic acid on their binding interaction Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020) 118335 doi |
| SAR based in-vitro anticholinesterase and molecular docking studies of nitrogenous progesterone derivatives Steroids 158 (2020) 108599 doi |
| A molecular docking simulation study on potent inhibitors against Rhizoctonia solani and Magnaporthe oryzae in rice: silver-tetrylene and bis-silver-tetrylene complexes vs. validamycin and tricyclazole pesticides Structural Chemistry (2020) doi |
| Synthesis, antibacterial evaluation and molecular docking studies of novel series of acridone- 1,2,3-triazole derivatives Structural Chemistry (2020) doi |
| In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations Structural Chemistry (2020) doi |
| Acquired Functional Capsid Structures in Metazoan Totivirus-like dsRNA Virus Structure (2020) doi |
| F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening Structure (2020) doi |
| Synthesis, cytotoxicity, in-vitro antibacterial screening and in-silico study of novel thieno[2,3-b]pyridines as potential pim-1 inhibitors Synthetic Communications (2020) 1-14 doi |
| DNAzyme and rGO based fluorescence assay for Fpg activity analysis, drug screening, and bacterial imaging Talanta 218 (2020) 121158 doi |
| Discovery of high affinity γ-Hydroxybutyrate (GHB) Receptor Ligands for SSADH Deficiency, a Disorder of GABA Metabolism The FASEB Journal 34 (S1) (2020) 1-1 doi |
| Identification of novel interacting regions involving calcineurin and nuclear factor of activated T cells The FASEB Journal n/a (n/a) (2020) doi |
| Development of an in vitro screening assay for PIP5K1α lipid kinase and identification of potent inhibitors The FEBS Journal n/a (n/a) (2020) doi |
| Improvement of the novel inhibitor for Mycobacterium enoyl-acyl carrier protein reductase (InhA): a structure–activity relationship study of KES4 assisted by in silico structure-based drug screening The Journal of Antibiotics (2020) doi |
| A novel site-specific chemical conjugation of IgG antibodies by affinity peptide for immunoassays The Journal of Biochemistry (2020) doi |
| A novel monoclonal antibody cross-reactive with both human and mouse α9 integrin useful for therapy against rheumatoid arthritis The Journal of Biochemistry (2020) doi |
| Oxygenation state of hemoglobin defines dynamics of water molecules in its vicinity The Journal of Chemical Physics 153 (13) (2020) 135101 doi |
| Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application The Journal of Organic Chemistry (2020) doi |
| Molecular docking, anti-proliferative activity and induction of apoptosis in human liver cancer cells treated with androstane derivatives: Implication of PI3K/AKT/mTOR pathway The Journal of Steroid Biochemistry and Molecular Biology (2020) 105604 doi |
| Synthesis and applications of theranostic oligonucleotides carrying multiple fluorine atoms Theranostics 10 (3) (2020) 1391-1414 doi |
| Estimating the potential toxicity of chiral diclofop-methyl: Mechanistic insight into the enantioselective behavior Toxicology 438 (2020) 152446 doi |
| Tracing and attribution of V-type nerve agents in human exposure by strategy of assessing the phosphonylated and disulfide adducts on ceruloplasmin Toxicology 430 (2020) 152346 doi |
| Protein adduct binding properties of tabun-subtype nerve agents after exposure in vitro and in vivo Toxicology Letters 321 (2020) 1-11 doi |
| The triphenyltin carboxylate derivative triphenylstannyl 2-(benzylcarbamoyl)benzoate impedes prostate cancer progression via modulation of Akt/FOXO3a signaling Toxicology and Applied Pharmacology (2020) 115091 doi |
| Non-peptide molecules in the pedicellariae of Toxopneustes roseus Toxicon (2020) doi |
| Evaluation of Existing Models to Estimate Sorption Coefficients for Ionisable Pharmaceuticals in Soils and Sludge Toxics 8 (1) (2020) doi |
| APETx-Like Peptides from the Sea Anemone Heteractis crispa, Diverse in Their Effect on ASIC1a and ASIC3 Ion Channels Toxins 12 (4) (2020) doi |
| Interactions of Destruxin A with Silkworms’ Arginine tRNA Synthetase and Lamin-C Proteins Toxins 12 (2) (2020) doi |
| New Insights into the Type II Toxins from the Sea Anemone Heteractis crispa Toxins 12 (1) (2020) doi |
| Novel ACE mutations mimicking sarcoidosis by increasing blood ACE levels Translational Research (2020) doi |
| Advances in epitope mapping technologies for food protein allergens: A review Trends in Food Science & Technology (2020) doi |
| Influenza Hemagglutinin Nanoparticle Vaccine Elicits Broadly Neutralizing Antibodies against Structurally Distinct Domains of H3N2 HA Vaccines 8 (1) (2020) doi |
| Prediction of inhibition constants of (R)-3-amidinophenylalanine inhibitors toward factor Xa by 2D-QSAR model Vietnam Journal of Science, Technology and Engineering 62 (2) (2020) 24-29 doi |
| Suramin Inhibits Chikungunya Virus Replication by Interacting with Virions and Blocking the Early Steps of Infection Viruses 12 (3) (2020) doi |
| Next generation 3D pharmacophore modeling WIREs Computational Molecular Science 10 (4) (2020) e1468 doi |
| Differences in efficacy, resistance mechanism and target protein interaction between two PPO inhibitors in Palmer amaranth (Amaranthus palmeri) Weed Science 68 (2) (2020) 105-115 doi |
| Identification of 6-(piperazin-1-yl)-1,3,5-triazine as a chemical scaffold with broad anti-schistosomal activities Wellcome Open Research 5 (2020) 169 doi |
| Liquid chromatography-tandem mass spectrometry analysis of oxidation of 2´-, 3´-, 4´-, and 6-hydroxyflavanones by human cytochrome P450 enzymes Xenobiotica (2020) 1-55 doi |
| Preference for O-demethylation reactions in the oxidation of 2´-, 3´-, and 4´-methoxyflavones by human cytochrome P450 enzymes Xenobiotica (2020) 1-42 doi |
| Predicting Antibody Developability Profiles Through Early Stage Discovery Screening mAbs 12 (1) (2020) 1743053 doi |
| Dissecting the molecular basis of high viscosity of monospecific and bispecific IgG antibodies mAbs 12 (1) (2020) 1692764 doi |
| Unstable Mechanisms of Resistance to Inhibitors of Escherichia coli Lipoprotein Signal Peptidase mBio 11 (5) (2020) e02018-20 doi |
| T CELL RECEPTOR ANTIGEN BINDING MOLECULES AND METHODS OF USE THEREOF Kite Pharma, Inc. (Santa Monica, CA, US) (2020) |
| ANTIGEN BINDING MOLECULES SPECIFIC FOR AN ANTI-CD19 SCFV Kite Pharma, Inc. (Santa Monica, CA, US) (2020) |
| ANTIGEN BINDING MOLECULES AND METHODS OF USE THEREOF Kite Pharma, Inc. (Santa Monica, CA, US) (2020) |
| Methods for saccharifying a starch substrate Danisco US Inc. (Palo Alto, CA, US) (2020) |
| GLYCOSYLATED PEPTIDES WITH PSEUDOPROLINE RESIDUES AND HAVING ENHANCED HALF-LIVES AND ABILITY TO CROSS THE BLOOD BRAIN BARRIER ARIZONA BOARD OF REGENTS ON BEHALF OF THE UNIVERSITY OF ARIZONA (Tucson, AZ, US) (2020) |
| SURVIVIN-TARGETING ANTI-TUMOR AGENTS AND USES THEREOF Indiana University Research and Technology Corporation (2020) |
| MONOCYCLIC THIENO, PYRIDO, AND PYRROLO PYRIMIDINE COMPOUNDS AND METHODS OF USE AND MANUFACTURE OF SAME Duquesne University of the Holy Spirit (Pittsburgh, PA, US) (2020) |
| COMPOUNDS, COMPOSITIONS, AND METHODS FOR INHIBITING BACTERIAL GROWTH Board of Trustees of Michigan Stat University (East Lansing, MI, US) (2020) |
| OPTIMIZED ANTI-TL1A ANTIBODIES Prometheus Biosciences Inc. (San Diego, CA, US) (2020) |
| ENZYMATIC ENCODING METHODS FOR EFFICIENT SYNTHESIS OF LARGE LIBRARIES NUEVOLUTION A/S (Copenhagen, DK) (2020) |
| Environmental Toxicity (Q)SARs for Polymers as an Emerging Class of Materials in Regulatory Frameworks, with a Focus on Challenges and Possibilities Regarding Cationic Polymers Ecotoxicological QSARs Springer US (2020) 681-705 doi |
| BISPECIFIC HETERODIMERIC FUSION PROTEINS CONTAINING IL-15 Xencor, Inc. (Monrovia, CA, US) (2020) |
| Computational Methods Used in Phytocompound-Based Drug Discovery Plant-derived Bioactives: Chemistry and Mode of Action Springer Singapore (2020) 549-573 doi |
| IL15/IL15Ralpha HETERODIMERIC Fc-FUSION PROTEINS Xencor, Inc. (Monrovia, CA, US) (2020) |
| ANTI-TIGIT ANTIBODIES Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2020) |
| TIGIT ANTIBODY, ANTIGEN-BINDING FRAGMENT THEREOF, AND MEDICAL USE THEREOF JIANGSU HENGRUI MEDICINE CO., LTD. (Lianyungang, Jiangsu, CN), SHANGHAI HENGRUI PHARMACEUTICAL CO., LTD. (Shanghai, CN) (2020) |
| Dissecting the Drug Development Strategies Against SARS-CoV-2 Through Diverse Computational Modeling Techniques Springer US (2020) 1-103 doi |
| ANTI-CEACAM5 ANTIBODIES AND USES THEREOF SANOFI (Paris, FR) (2020) |
| Molecular Docking Using Quantum Mechanical-Based Methods Quantum Mechanics in Drug Discovery Springer US (2020) 269-284 doi |
| Chapter 8 Emerging and Reemerging Viral Pathogens Academic Press (2020) 121-145 doi |
| Recent Perspectives on COVID-19 and Computer-Aided Virtual Screening of Natural Compounds for the Development of Therapeutic Agents Towards SARS-CoV-2 Springer US (2020) 1-39 doi |
| TARGETING THE TLK1/NEK1 AXIS IN PROSTATE CANCER Board of Supervisors of Louisiana State University and Agricultural and Mechanical College (Baton Rouge, LA, US) (2020) |
| Estimating and Predicting Exposure to Products from Emerging Technologies Synthetic Biology 2020: Frontiers in Risk Analysis and Governance Springer International Publishing (2020) 107-142 doi |
| RNA POLYMERASE VARIANTS ModernaTX, Inc. (Cambridge, MA, US) (2020) |
| Glutamine Transport Inhibitors and Methods for Treating Cancer Vanderbilt University (Nashville, TN, US) (2020) |
| Compositions and Methods for Treating Pathological Calcification and Ossification YALE UNIVERSITY (New Haven, CT, US) (2020) |
| TRPV2 Antagonists Instituto de Medicina Molecular João Lobo Antunes (Lisbon, PT) (2020) |
| IL-5 ANTIBODY, ANTIGEN BINDING FRAGMENT THEREOF, AND MEDICAL APPLICATION THEREFOR Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN), Shanghai Hengrui Pharmaceutical Co., Ltd. (Shanghai, CN) (2020) |
| Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods Quantum Mechanics in Drug Discovery Springer US (2020) 143-148 doi |
| Molecular Modeling of Proteins: Methods, Recent Advances, and Future Prospects Computer-Aided Drug Design Springer Singapore (2020) 23-47 doi |
| TARGETED HETERODIMERIC FC FUSION PROTEINS CONTAINING IL-15/IL-15RA AND NKG2D ANTIGEN BINDING DOMAINS Xencor (Monrovia, CA, US) (2020) |
| Developing Kinase Inhibitors Using Computer-Aided Drug Design Approaches Next Generation Kinase Inhibitors: Moving Beyond the ATP Binding/Catalytic Sites Springer International Publishing (2020) 81-108 doi |
| PHARMACEUTICAL COMPOSITION COMPRISING PCSK-9 ANTIBODY AND USE THEREOF Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN) (2020) |
| Immunoproteasome Inhibitor The Regents of the University of California (Oakland, CA, US) (2020) |
| Quantum Mechanical/X-ray Crystallography Diagnostic for Proteins QuantumBio Inc. (State College, PA, US) (2020) |
| FUSION PROTEIN CONTAINING TGF-ß RECEPTOR AND MEDICINAL USES THEREOF Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN),Shanghai Hengrui Pharmaceutical Co., Ltd. (Minhang District, Shanghai, CN) (2020) |
| Chapter Two Advances in Molecular Toxicology 13 Elsevier (2020) 31-68 doi |
| Modulation of Bacterial Quorum Sensing With Synthetic Ligands WISCONSIN ALUMNI RESEARCH FOUNDATION (Madison, WI, US) (2020) |
| COMPOSITIONS AND METHODS FOR INHIBITING WNT SIGNALING Children's Medical Center Corporation (Boston, MA, US), The Regents of the University of California (Oakland, CA, US) (2020) |
| CYCLIC PEPTIDE COMPOUND HAVING HIGH MEMBRANE PERMEABILITY, AND LIBRARY CONTAINING SAME Chugai Seiyaku Kabushiki Kaisha (Tokyo, JP) (2020) |
| PAENIBACILLUS AND BACILLUS SPP. MANNANASES DANISCO US INC (Palo Alto, CA, US) (2020) |
| PD-1 TARGETED IL-15/IL-15RALPHA FC FUSION PROTEINS AND USES IN COMBINATION THERAPIES THEREOF Xencor, Inc. (Monrovia, CA, US) (2020) |
| REAGENTS FOR INDUCING AN IMMUNE RESPONSE Dana-Farber Cancer Institute, Inc. (Boston, MA, US),President and Fellows of Harvard College (Cambridge, MA, US),Massachusetts Institute of Technology (Cambridge, MA, US) (2020) |
| GLUCOAMYLASE VARIANTS DANISCO US INC (PALO ALTO, CA, US) (2020) |
| Machine Learning Approaches to Rational Drug Design Computer-Aided Drug Design Springer Singapore (2020) 279-306 doi |
| METHODS AND PLATFORM FOR SCREENING AND SELECTING METABOLITES AND THEIR RECEPTORS University of Texas, Texas A&M (2020) |
| Chapter 17 Biophysical Characterization of Proteins in Developing Biopharmaceuticals (Second Edition) Elsevier (2020) 505-526 doi |
| ANTI-LAP ANTIBODY VARIANTS AND USES THEREOF Tilos Therapeutics, Inc. (Rahway, NJ, US),Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2020) |
| Chapter 11 Studies in Natural Products Chemistry 64 Elsevier (2020) 321-364 doi |
| NON-ATP/CATALYTIC SITE p38 MITOGEN ACTIVATED PROTEIN KINASE INHIBITORS University of Maryland, Baltimore (Baltimore, MD, US) (2020) |
| NOVEL COMPOUNDS WHICH ACTIVATE ESTROGEN RECEPTORS AND COMPOSITIONS AND METHODS OF USING THE SAME The Board of Trustees of the University of Illinois (Urbana, IL, US), Board of Regents of the University of Texas System (Austin, TX, US) (2020) |
| METHODS OF TREATMENT USING IL-23p19 MONOCLONAL ANTIBODIES Bristol-Myers Squibb Company (Princeton, NJ, US) (2020) |
| Computational Modeling in Virus Infections and Virtual Screening, Docking, and Molecular Dynamics in Drug Design Networks in Systems Biology: Applications for Disease Modeling Springer International Publishing (2020) 301-337 doi |
| Glutamate Transporter Activators and Methods Using Same Drexel University (Philadelphia, PA, US) (2020) |
| CYTOSINE-BASED TET ENZYME INHIBITORS President and Trustees of Bates College (Lewiston, ME, US) (2020) |
| GLUCOAMYLASE BLENDS DANISCO US INC (Palo Alto, CA, US) (2020) |
| CD96 Antibody, Antigen-Binding Fragment and Pharmaceutical use Thereof JIANGSU HENGRUI MEDICINE CO., LTD. (Lianyungang, Jiangsu, CN), SHANGHAI HENGRUI PHARMACEUTICAL CO., LTD. (Minhang District, Shanghai, CN) (2020) |
| Computational Approaches in Drug Discovery and Design Computer-Aided Drug Design Springer Singapore (2020) 1-21 doi |
| INTEGRIN ANTAGONISTS Massachusetts General Hospital Corporation (Boston, MA, US) (2020) |
| Purification Process for Removal of Tyrosine Sulfation Antibody Variants; Purified Compositions Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2020) |
| COMPOUNDS WITH ANTI-TUMOR ACTIVITY AGAINST CANCER CELLS BEARING EGFR OR HER2 EXON 20 MUTATIONS Board of Regents, The University of Texas System (Austin, TX, US) (2020) |
| Chapter 9 Emerging and Reemerging Viral Pathogens Academic Press (2020) 147-177 doi |
| SERINE PROTEASES OF THE BACILLUS GIBSONII-CLADE DANISCO US INC (Palo Alto, CA, US) (2020) |
| Conformational Searching with Quantum Mechanics Quantum Mechanics in Drug Discovery Springer US (2020) 207-229 doi |
| SUBSTANCE P ANALOG HAVING PROGENITOR CELL OR STEM CELL RECRUITING ACTIVITY AND METHOD FOR PROGENITOR CELL OR STEM CELL RECRUITING USING THE SAME AJOU UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (Suwon-si, KR) (2020) |
| TARGETED PROTEIN DEGRADATION GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (Brentford, GB) (2020) |
| PHARMACEUTICAL COMPOSITION COMPRISING C-MET ANTIBODY-DRUG CONJUGATE AND USE THEREOF Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN),Shanghai Hengrui Pharmaceutical Co., Ltd. (Minhang District, Shanghai, CN) (2020) |
| ALKYL CHAIN MODIFIED IMIDAZOQUINOLINE TLR7/8 AGONIST COMPOUNDS AND USES THEREOF DYNAVAX (Emeryville CA) (2020) |
| ANTIGEN-BINDING MOLECULE CAPABLE OF BINDING TO TWO OR MORE ANTIGEN MOLECULES REPEATEDLY Chugai Seiyaku Kabushiki Kaisha (Tokyo, JP) (2020) |
| ENGINEERED POLYPEPTIDES Denali Therapeutics Inc. (South San Francisco, CA, US) (2020) |
| FAST-OFF RATE SERUM ALBUMIN BINDING FIBRONECTIN TYPE III DOMAINS BRISTOL-MYERS SQUIBB COMPANY (PRINCETON, NJ, US) (2020) |
| SOST ANTIBODY PHARMACEUTICAL COMPOSITION AND USES THEREOF Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN), Shanghai Hengrui Pharmaceutical Co., Ltd. (Minhang District, Shanghai, CN) (2020) |
| METHODS FOR TREATING INFLAMMATION USING ANTIBODIES TO KALLIDIN AND DES-ARG10-KALLIDIN SANOFI (Paris, FR) (2020) |
| B7-H5, A Costimulatory Polypeptide (2020) |
| NEW TOLL-LIKE RECEPTOR 9 ANTAGONISTS FRAUNHOFER-GESELLSCHAFT ZUR FÖRDERUNG DER ANGEWANDTEN FORSCHUNG E.V. (München, DE),YISSUM RESEARCH DEVELOPMENT COMPANY OF THE HEBREW UNIVERSITY OF JERUSALEM, LTD. (Jerusalem, IL), (2020) |
| Computational Structural Biology for Drug Discovery Structural Biology in Drug Discovery (2020) 347-361 doi |
| GENETICALLY MODIFIED ISOPROPYLMALATE ISOMERASE ENZYME COMPLEXES AND PROCESSES TO PREPARE ELONGATED 2-KETOACIDS AND C5-C10 COMPOUNDS THEREWITH Dow Global Technologies LLC (Midland, MI, US) (2020) |