2020 to Date
| Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex Nature Chemical Biology 16 (1) (2020) 15-23 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 |
| 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 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 |
| 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 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| Oligomeric Procyanidin Nanoliposomes Prevent Melanogenesis and UV Radiation-Induced Skin Epithelial Cell (HFF-1) Damage Molecules 25 (6) (2020) doi |
| N-Pyrazinoyl Substituted Amino Acids as Potential Antimycobacterial Agents—The Synthesis and Biological Evaluation of Enantiomers Molecules 25 (7) (2020) doi |
| Metronidazole and Secnidazole Carbamates: Synthesis, Antiprotozoal Activity, and Molecular Dynamics Studies Molecules 25 (4) (2020) doi |
| AEDG Peptide (Epitalon) Stimulates Gene Expression and Protein Synthesis during Neurogenesis: Possible Epigenetic Mechanism Molecules 25 (3) (2020) doi |
| Substituted N-(Pyrazin-2-yl)benzenesulfonamides; Synthesis, Anti-Infective Evaluation, Cytotoxicity, and In Silico Studies Molecules 25 (1) (2020) doi |
| Promising Terpenes as Natural Antagonists of Cancer: An In-Silico Approach Molecules 25 (1) (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 |
| DNA-Binding and Anticancer Activity of Binuclear Gold(I) Alkynyl Complexes with a Phenanthrenyl Bridging Ligand Molecules 25 (5) (2020) doi |
| Synthesis, Biological Assessment, and Structure Activity Relationship Studies of New Flavanones Embodying Chromene Moieties Molecules 25 (3) (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 |
| Structure-Based Virtual Screening and Biological Evaluation of Peptide Inhibitors for Polo-Box Domain Molecules 25 (1) (2020) doi |
| QSAR Model of Indeno[1,2-b]indole Derivatives and Identification of N-isopentyl-2-methyl-4,9-dioxo-4,9-Dihydronaphtho[2,3-b]furan-3-carboxamide as a Potent CK2 Inhibitor Molecules 25 (1) (2020) doi |
| Synthesis and Biological Evaluation of New Antitubulin Agents Containing 2-(3′,4′,5′-trimethoxyanilino)-3,6-disubstituted-4,5,6,7-tetrahydrothieno[2,3-c]pyridine Scaffold Molecules 25 (7) (2020) doi |
| Prediction Model of Aryl Hydrocarbon Receptor Activation by a Novel QSAR Approach, DeepSnap–Deep Learning Molecules 25 (2020) 1317 doi |
| Bioassay-Guided Isolation, Metabolic Profiling, and Docking Studies of Hyaluronidase Inhibitors from Ravenala madagascariensis Molecules 25 (7) (2020) doi |
| Synthesis and Biological Evaluation of Novel (thio)semicarbazone-Based Benzimidazoles as Antiviral Agents against Human Respiratory Viruses Molecules 25 (7) (2020) doi |
| Novel Peptide CM 7 Targeted c-Met with Antitumor Activity Molecules 25 (3) (2020) doi |
| How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs Molecules 25 (7) (2020) doi |
| Identifying Ortholog Selective Fragment Molecules for Bacterial Glutaredoxins by NMR and Affinity Enhancement by Modification with an Acrylamide Warhead Molecules 25 (1) (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 |
| Novel, dual target-directed annelated xanthine derivatives acting on adenosine receptors and monoamine oxidase B ChemMedChem n/a (n/a) (2020) doi |
| Modeling and mitigation of high-concentration antibody viscosity through structure-based computer-aided protein design PLOS ONE 15 (5) (2020) e0232713 doi |
| Development of the first in vivo GPR17 ligand through an iterative drug discovery pipeline: A novel disease-modifying strategy for multiple sclerosis PLOS ONE 15 (4) (2020) e0231483 doi |
| Evaluating kratom alkaloids using PHASE PLOS ONE 15 (3) (2020) e0229646 doi |
| In Silico Study and Pharmacological Evaluation of Eplerinone as an Anti-Alzheimer’s Drug in STZ-Induced Alzheimer’s Disease Model ACS Omega (2020) doi |
| Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches ACS Omega (2020) doi |
| Design, Synthesis, and Antimicrobial Evaluation of a New Series of N-Sulfonamide 2-Pyridones as Dual Inhibitors of DHPS and DHFR Enzymes ACS Omega (2020) doi |
| Synthesis and Biological Activities of Some New Benzotriazinone Derivatives Based on Molecular Docking; Promising HepG2 Liver Carcinoma Inhibitors ACS Omega (2020) doi |
| Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1 ACS Omega (2020) doi |
| Computational Analysis of Crystallization Additives for the Identification of New Allosteric Sites ACS Omega (2020) doi |
| Efficient Synthesis and Docking Studies of Novel Benzothiazole-Based Pyrimidinesulfonamide Scaffolds as New Antiviral Agents and Hsp90α Inhibitors ACS Omega (2020) doi |
| Anti-inflammatory and analgesic effect of LD-RT and some novel thiadiazole derivatives through COX-2 inhibition Archiv der Pharmazie n/a (n/a) (2020) e2000094 doi |
| Design, synthesis, and in vitro biological evaluation of novel thiazolopyrimidine derivatives as antileishmanial compounds Archiv der Pharmazie n/a (n/a) (2020) e1900325 doi |
| Novel pyrazolopyrimidine urea derivatives: Synthesis, antiproliferative activity, VEGFR-2 inhibition, and effects on the cell cycle profile Archiv der Pharmazie n/a (n/a) (2020) e1900319 doi |
| Design, synthesis, and molecular docking of novel 2-arylbenzothiazole multiangiokinase inhibitors targeting breast cancer Archiv der Pharmazie n/a (n/a) (2020) e1900340 doi |
| Synthesis and biological evaluation of pyrazolone analogues as potential anti-inflammatory agents targeting cyclooxygenases and 5-lipoxygenase Archiv der Pharmazie n/a (n/a) (2020) e1900308 doi |
| Synthesis, in-vitro and in-silico study of novel thiazoles as potent antibacterial agents and MurB inhibitors Archiv der Pharmazie n/a (n/a) (2020) e1900309 doi |
| rac- and meso-Cyclohexanoids: Their α-, β-glycosidases, antibacterial, antifungal activities, and molecular docking studies Archiv der Pharmazie n/a (n/a) (2020) e1900267 doi |
| Ball milling approach to prepare new Cd(II) and Zn(II) complexes; characterization, crystal packing, cyclic voltammetry and MOE-docking agrees with biological assay Journal of Molecular Structure 1218 (2020) 128473 doi |
| Crystal structure, DFT, antimicrobial, anticancer and molecular docking of (4E)-4-((aryl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one Journal of Molecular Structure 1213 (2020) 128185 doi |
| Synthesis, characterization and molecular modeling of amino derived thiazolidinones as esterase and glucosidase inhibitors Journal of Molecular Structure (2020) 128609 doi |
| Novel β-lactam antibiotic derivative and its complexes: DFT, frontier energy levels, DNA interaction, docking, physicochemical and antimicrobial properties Journal of Molecular Structure (2020) 128487 doi |
| Design and synthesis of new flavonols as dual ɑ-amylase and ɑ-glucosidase inhibitors: Structure-activity relationship, drug-likeness, in vitro and in silico studies Journal of Molecular Structure (2020) 128458 doi |
| Insights from multispectral and molecular docking investigation on the xanthine oxidase inhibition by 1,4-dicaffeoylquinic acid Journal of Molecular Structure (2020) 128475 doi |
| QSAR modeling, docking, ADME and reactivity of indazole derivatives as antagonizes of estrogen receptor alpha (ER-α) positive in breast cancer Journal of Molecular Structure (2020) 128442 doi |
| Synthesis, characterization, computational study, DNA binding and molecular docking studies of chromium (III) drug-based complexes Journal of Molecular Structure (2020) 128283 doi |
| Synthesis, crystal structure, DFT studies and biological evaluation of N-benzamido derivatives of oxahexacycloundecyl amines: A case of enantiomerism leading to molecular disorder Journal of Molecular Structure (2020) 128248 doi |
| Synthesis, characterization of some pyrazine derivatives as anti-cancer agents: In vitro and in Silico approaches Journal of Molecular Structure (2020) 128013 doi |
| Synthesis, characterization, crystal structure and evaluation of four carbazole-coumarin hybrids as multifunctional agents for the treatment of Alzheimer's disease Journal of Molecular Structure (2020) 127897 doi |
| Computational evaluation on the molecular conformation, vibrational spectroscopy, NBO analysis and molecular docking of betaxolol and betaxolol-chlorthalidone cocrystals Journal of Molecular Structure (2020) 127744 doi |
| Spectroscopic, crystal structural, theoretical and biological studies of phenylacetohydrazide Schiff base derivatives and their copper complexes Journal of Molecular Structure (2020) 127860 doi |
| Further Quantitative Structure–Cytotoxicity Relationship Analysis of 3-Styrylchromones Anticancer Research 40 (1) (2020) 87-95 doi |
| Construction of atomic models of full hepatitis B vaccine particles at different stages of maturation Journal of Molecular Graphics and Modelling 98 (2020) 107610 doi |
| Identification of potential indoleamine 2, 3-dioxygenase 1 (IDO1) inhibitors by an FBG-based 3D QSAR pharmacophore model Journal of Molecular Graphics and Modelling (2020) 107628 doi |
| Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method Journal of Molecular Graphics and Modelling (2020) 107599 doi |
| Fr-PPIChem: An academic compound library dedicated to protein-protein interactions ACS Chemical Biology (2020) doi |
| Design, Synthesis, and Characterization of the Macrocyclic Tetrapeptide cyclo[Pro-Sar-Phe-D-Phe]: a Mixed Opioid Receptor Agonist-Antagonist Following Oral Administration ACS Chemical Neuroscience (2020) doi |
| Discovery and Optimization of Triazine Nitrile Inhibitors of Toxoplasma gondii Cathepsin L for the Potential Treatment of Chronic Toxoplasmosis in the CNS ACS Chemical Neuroscience (2020) doi |
| Design and Combinatorial Development of Shield-1 Peptide Mimetics Binding to Destabilized FKBP12 ACS Combinatorial Science (2020) doi |
| Characterization of lead compounds targeting the selenoprotein thioredoxin glutathione reductase for treatment of schistosomiasis ACS Infectious Diseases (2020) doi |
| An Evaluation of 3-Dimensionality in Existing Approved and Exper-imental Drug Space ACS Medicinal Chemistry Letters (2020) doi |
| Scaffold repurposing of in-house chemical library toward the identification of new Casein kinase 1 δ inhibitors ACS Medicinal Chemistry Letters (2020) doi |
| Computer-aided fragment growing strategies to design dual inhibitors of soluble epoxide hydrolase and LTA4 hydrolase ACS Medicinal Chemistry Letters (2020) doi |
| Novel HIV-1 Protease Inhibitors with Morpholine as the P2 Ligand to Enhance Activity against DRV-Resistant Variants ACS Medicinal Chemistry Letters (2020) doi |
| Phenolic Compounds from Morus nigra Regulate Viability and Apoptosis of Pancreatic β-Cells Possibly via SERCA Activity ACS Medicinal Chemistry Letters (2020) doi |
| Identification of natural product compounds as NS5 RDRP inhibitor for dengue virus serotype 1-4 through in silico analysis AIP Conference Proceedings 2237 (1) (2020) 020030 doi |
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| A Substrate-Photocaged Enzymatic Fluorogenic Probe Enabling Sequential Activation for Light-Controllably Monitoring Intracellular Tyrosinase Activity Analytical Chemistry (2020) doi |
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| Synthesis and biological evaluation of 2-(4-methylsulfonyl phenyl) indole derivatives: multi-target compounds with dual antimicrobial and anti-inflammatory activities BMC Chemistry 14 (1) (2020) 23 doi |
| Novel PAK3 gene missense variant associated with two Chinese siblings with intellectual disability: a case report BMC Medical Genetics 21 (1) (2020) 31 doi |
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| Synthesis and biological evaluation of triazolyl-substituted benzyloxyacetohydroxamic acids as LpxC inhibitors Bioorganic & Medicinal Chemistry (2020) 115529 doi |
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| Synthesis, state-of-the-art NMR-binding and molecular modeling study of new benzimidazole core derivatives as Pin1 inhibitors: Targeting breast cancer Bioorganic & Medicinal Chemistry (2020) 115495 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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| How repertoire data is changing antibody science Journal of Biological Chemistry (2020) doi |
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| Identification of the Binding Interaction of Anti-TB drugs with Human Serum Albumin: A Computational Molecular Docking, Fluorescence and Absorption Spectroscopy Study Journal of Pharmaceutical Quality Assurance 11 (2020) doi |
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| Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions Journal of Pharmaceutical and Biomedical Analysis (2020) 113141 doi |
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| Molecular modeling approach for designing of amino-derived anti-Alzheimer agents: A computational study Journal of Physical Organic Chemistry n/a (n/a) (2020) e4076 doi |
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| 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 |
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| 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 |
| 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 monoclonal antibody cross-reactive with both human and mouse α9 integrin useful for therapy against rheumatoid arthritis The Journal of Biochemistry (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 |
| New Insights into the Type II Toxins from the Sea Anemone Heteractis crispa Toxins 12 (1) (2020) doi |
| Interactions of Destruxin A with Silkworms’ Arginine tRNA Synthetase and Lamin-C Proteins Toxins 12 (2) (2020) doi |
| Influenza Hemagglutinin Nanoparticle Vaccine Elicits Broadly Neutralizing Antibodies against Structurally Distinct Domains of H3N2 HA Vaccines 8 (1) (2020) 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 |
| 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 |
| Modulation of Bacterial Quorum Sensing With Synthetic Ligands WISCONSIN ALUMNI RESEARCH FOUNDATION (Madison, WI, US) (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) |
| 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 |
| Molecular Docking Using Quantum Mechanical-Based Methods Quantum Mechanics in Drug Discovery Springer US (2020) 269-284 doi |
| ANTI-LAP ANTIBODY VARIANTS AND USES THEREOF Tilos Therapeutics, Inc. (Rahway, NJ, US),Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2020) |
| BISPECIFIC HETERODIMERIC FUSION PROTEINS CONTAINING IL-15 Xencor, Inc. (Monrovia, CA, US) (2020) |
| Chapter 11 Studies in Natural Products Chemistry 64 Elsevier (2020) 321-364 doi |
| 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) |
| ANTI-CEACAM5 ANTIBODIES AND USES THEREOF SANOFI (Paris, FR) (2020) |
| ANTIGEN BINDING MOLECULES AND METHODS OF USE THEREOF Kite Pharma, Inc. (Santa Monica, CA, US) (2020) |
| Chapter 17 Biophysical Characterization of Proteins in Developing Biopharmaceuticals (Second Edition) Elsevier (2020) 505-526 doi |
| Quantum Mechanical/X-ray Crystallography Diagnostic for Proteins QuantumBio Inc. (State College, PA, US) (2020) |
| PD-1 TARGETED IL-15/IL-15RALPHA FC FUSION PROTEINS AND USES IN COMBINATION THERAPIES THEREOF Xencor, Inc. (Monrovia, CA, US) (2020) |
| Chapter Two Advances in Molecular Toxicology 13 Elsevier (2020) 31-68 doi |
| 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) |
| ALKYL CHAIN MODIFIED IMIDAZOQUINOLINE TLR7/8 AGONIST COMPOUNDS AND USES THEREOF DYNAVAX (Emeryville CA) (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 |
| Chapter 9 Emerging and Reemerging Viral Pathogens Academic Press (2020) 147-177 doi |
| IL15/IL15Ralpha HETERODIMERIC Fc-FUSION PROTEINS Xencor, Inc. (Monrovia, CA, US) (2020) |
| Conformational Searching with Quantum Mechanics Quantum Mechanics in Drug Discovery Springer US (2020) 207-229 doi |
| Immunoproteasome Inhibitor The Regents of the University of California (Oakland, CA, US) (2020) |
| ANTIGEN-BINDING MOLECULE CAPABLE OF BINDING TO TWO OR MORE ANTIGEN MOLECULES REPEATEDLY Chugai Seiyaku Kabushiki Kaisha (Tokyo, JP) (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) |
| COMPOUNDS, COMPOSITIONS, AND METHODS FOR INHIBITING BACTERIAL GROWTH Board of Trustees of Michigan Stat University (East Lansing, MI, US) (2020) |
| Chapter 8 Emerging and Reemerging Viral Pathogens Academic Press (2020) 121-145 doi |
| CYCLIC PEPTIDE COMPOUND HAVING HIGH MEMBRANE PERMEABILITY, AND LIBRARY CONTAINING SAME Chugai Seiyaku Kabushiki Kaisha (Tokyo, JP) (2020) |
| Glutamine Transport Inhibitors and Methods for Treating Cancer Vanderbilt University (Nashville, TN, US) (2020) |
| Computational Structural Biology for Drug Discovery Structural Biology in Drug Discovery (2020) 347-361 doi |
| Purification Process for Removal of Tyrosine Sulfation Antibody Variants; Purified Compositions Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2020) |
| Computational Methods Used in Phytocompound-Based Drug Discovery Plant-derived Bioactives: Chemistry and Mode of Action Springer Singapore (2020) 549-573 doi |
| METHODS OF TREATMENT USING IL-23p19 MONOCLONAL ANTIBODIES Bristol-Myers Squibb Company (Princeton, NJ, US) (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 |
| Methods for saccharifying a starch substrate Danisco US Inc. (Palo Alto, CA, 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) |
| RNA POLYMERASE VARIANTS ModernaTX, Inc. (Cambridge, MA, US) (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) |
| METHODS FOR TREATING INFLAMMATION USING ANTIBODIES TO KALLIDIN AND DES-ARG10-KALLIDIN SANOFI (Paris, FR) (2020) |