2012
| Synthesis, Cytotoxic Properties and Tubulin Polymerization Inhibitory Activity of Novel 2-Pyrazoline Derivatives Archiv der Pharmazie 345 (7) (2012) 535-548 doi |
| Trimethyl-4-oxo-4,5,6,7-tetrahydroindazole-1-acetic Acid: A New Lead Compound with Selective COX-2 Inhibitory Activity Archiv der Pharmazie 345 (11) (2012) 878-883 doi |
| Exploring the PDE5 H-pocket by ensemble docking and structure-based design and synthesis of novel β-carboline derivatives European Journal of Medicinal Chemistry 57 (0) (2012) 329-343 doi |
| Efficient Hit-Finding Approaches for Histone Methyltransferases Journal of Biomolecular Screening 17 (1) (2012) 85-98 doi |
| Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain Bioorganic & Medicinal Chemistry 20 (19) (2012) 5992-6002 doi |
| Synthesis, spectroscopic characterization, potentiometric studies, cytotoxic studies and molecular docking studies of DNA binding of transition metal complexes with 1,1-diaminopropane–Schiff base Journal of Molecular Structure 1035 (0) (2013) 83-93 doi |
| Inhibition of monoamine oxidase by derivatives of piperine, an alkaloid from the pepper plant Piper nigrum, for possible use in Parkinson’s disease Bioorganic & Medicinal Chemistry Letters 22 (23) (2012) 7183-7188 doi |
| Design, synthesis, and evaluation of novel 4-thiazolylimidazoles as inhibitors of transforming growth factor-β type I receptor kinase Bioorganic & Medicinal Chemistry Letters 22 (5) (2012) 2024-2029 doi |
| Development of a Comprehensive, Validated Pharmacophore Hypothesis for Anthrax Toxin Lethal Factor (LF) Inhibitors Using Genetic Algorithms, Pareto Scoring, and Structural Biology Journal of Chemical Information and Modeling (2012) doi |
| Synthesis and docking study of diaryl-isothiazole and 1,2,3-thiadiazole derivatives as potential neuroprotective agents Medicinal Chemistry Research (2012) 1-12 doi |
| Design and synthesis of novel p38α MAP kinase inhibitors: Discovery of pyrazole-benzyl ureas bearing 2-molpholinopyrimidine moiety Bioorganic & Medicinal Chemistry Letters (0) (2012) doi |
| Thermodynamic activation and structural analysis of trypsin I from Monterey sardine (Sardinops sagax caerulea) Food Chemistry 133 (3) (2012) 898-904 doi |
| Stochastic searches and NMR experiments on four Lewis A analogues: NMR experiments support some flexibility around the fucosidic bond Bioorganic & Medicinal Chemistry 20 (17) (2012) 5085-5093 doi |
| Bis(acridine-9-carboxylate)-nitro-europium(III) dihydrate complex a new apoptotic agent through Flk-1 down regulation, caspase-3 activation and oligonucleosomes DNA fragmentation Bioorganic & Medicinal Chemistry (0) (2012) doi |
| Substitution of a single amino acid residue in the aromatic/arginine selectivity filter alters the transport profiles of tonoplast aquaporin homologs Biochimica et Biophysica Acta (BBA) - Biomembranes 1818 (1) (2012) 1-11 doi |
| Automated generation of turn mimetics: Proof of concept study for the MC4 receptor Bioorganic & Medicinal Chemistry 20 (11) (2012) 3565-3574 doi |
| Synthesis and optical properties of perylene diimide derivatives with triphenylene-based dendrons linked at the bay positions through a conjugated ethynyl linkage Tetrahedron 68 (13) (2012) 2806-2818 doi |
| An Extracellular S1-Type Nuclease of Marine Fungus <i>Penicillium melinii</i> Marine Biotechnology 14 (1) (2012) 87-95 doi |
| Mechanical Force Can Fine-Tune Redox Potentials of Disulfide Bonds Biophysical Journal 102 (3) (2012) 622-629 doi |
| Native-state solubility and transfer free energy as predictive tools for selecting excipients to include in protein formulation development studies Journal of Pharmaceutical Sciences (2012) n/a-n/a doi |
| Identification of novel benzimidazole derivatives as inhibitors of leukotriene biosynthesis by virtual screening targeting 5-lipoxygenase-activating protein (FLAP) Bioorganic & Medicinal Chemistry 20 (12) (2012) 3728-3741 doi |
| C2 Hydroxyl Group Governs the Difference in Hydrolysis Rates of Methyl-α-d-glycero-d-guloseptanoside and Methyl-β-d-glycero-d-guloseptanoside The Journal of Organic Chemistry 77 (9) (2012) 4242-4251 doi |
| Synthesis and Biological Evaluation of Some Pyrazole Derivatives as Anti-Malarial Agents Archiv der Pharmazie 345 (2) (2012) 147-154 doi |
| Differences in amino acid residues in the binding pockets dictate substrate specificities of mouse senescence marker protein-30, human paraoxonase1, and squid diisopropylfluorophosphatase Biochimica et Biophysica Acta (BBA) - Proteins & Proteomics 1824 (5) (2012) 701-710 doi |
| Screening of 64 Tryptamines at NMDA, 5-HT1A, and 5-HT2A Receptors: A Comparative Binding and Modeling Study Curr Med Chem (2012) doi |
| Copper coordination to the putative cell binding site of angiogenin: a DFT investigation Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 131 (3) (2012) 1-15 doi |
| Moringa Coagulant as a Stabilizer for Amorphous Solids: Part I AAPS PharmSciTech 13 (2) (2012) 400-410 doi |
| Effects of Cyclic Lipodepsipeptide Structural Modulation on Stability, Antibacterial Activity, and Human Cell Toxicity ChemMedChem 7 (5) (2012) 871-882 doi |
| Identification of a Crucial Amino Acid in the Helix Position 6.51 of Human Tachykinin Neurokinin 1 and 3 Receptors Contributing to the Insurmountable Mode of Antagonism by Dual NK1/NK3 Antagonists Journal of Medicinal Chemistry 55 (11) (2012) 5061-5076 doi |
| Sensing of transcription factor binding via cyanine dye pair fluorescence lifetime changes Molecular BioSystems (2012) url |
| The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitors Journal of Molecular Modeling (2012) 1-9 doi |
| Highly predictive ligand-based pharmacophore and homology models of ABHD6 Chemical Biology & Drug Design (2012) no-no doi |
| Fragment library design considerations Wiley Interdisciplinary Reviews: Computational Molecular Science (2012) n/a-n/a doi |
| Insights from comprehensive multiple receptor docking to HDAC8 Journal of Molecular Modeling (2012) 1-13 doi |
| High Throughput Screening of a Catalyst Library for the Asymmetric Transfer Hydrogenation of Heteroaromatic Ketones: Formal Syntheses of (R)-Fluoxetine and (S)-Duloxetine ChemCatChem (2012) n/a-n/a doi |
| Tafamidis, a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade Proceedings of the National Academy of Sciences 109 (24) (2012) 9629-9634 doi |
| Differential effects of clinically used derivatives and metabolites of artemisinin in the activation of constitutive androstane receptor isoforms British Journal of Pharmacology 167 (3) (2012) 666-681 doi |
| A Computational Investigation on the Connection between Dynamics Properties of Ribosomal Proteins and Ribosome Assembly PLoS Comput Biol 8 (5) (2012) e1002530 doi |
| “True” Antiandrogens—Selective Non-Ligand-Binding Pocket Disruptors of Androgen Receptor–Coactivator Interactions: Novel Tools for Prostate Cancer Journal of Medicinal Chemistry 55 (4) (2012) 1635-1644 doi |
| A combinatorial TIR1/AFB–Aux/IAA co-receptor system for differential sensing of auxin Nat Chem Biol 8 (5) (2012) 477-485 url |
| Synthesis, NMR and X-ray structure analysis of macrolide aglycons Structural Chemistry (2012) 1-12 doi |
| Pyrazolo[1,5-c]quinazoline derivatives and their simplified analogues as adenosine receptor antagonists. Synthesis, structure-affinity relationships and molecular modeling studies Bioorganic & Medicinal Chemistry (0) (2012) doi |
| De novo design of small molecule inhibitors targeting the LEDGF/p75-HIV integrase interaction RSC Advances 2 (3) (2012) 974-984 url |
| Interaction of Lapatinib with Cytochrome P450 3A5 Drug Metabolism and Disposition (2012) doi |
| Binding site characterization of G protein-coupled receptor by alanine-scanning mutagenesis using molecular dynamics and binding free energy approach: application to C-C chemokine receptor-2 (CCR2) Molecular Diversity 16 (2) (2012) 401-413 doi |
| SPARC/SFN interaction, suppresses type I collagen in dermal fibroblasts Journal of Cellular Biochemistry 113 (8) (2012) 2622-2632 doi |
| Discovery of Selective LRRK2 Inhibitors Guided by Computational Analysis and Molecular Modeling Journal of Medicinal Chemistry 55 (11) (2012) 5536-5545 doi |
| Site-Selective Lysine Modification of Native Proteins and Peptides via Kinetically Controlled Labeling Bioconjugate Chemistry 23 (3) (2012) 500-508 doi |
| Hydrophilic anti-migraine triptans are substrates for OATP1A2, a transporter expressed at human blood-brain barrier Xenobiotica 0 (0) (2012) 1-11 doi |
| An Investigation of the Bioactivation Potential and Metabolism Profile of Zebrafish versus Human Journal of Biomolecular Screening (2012) doi |
| Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas aeruginosa Thymidylate Kinase: From Hit to Lead Generation Journal of Medicinal Chemistry 55 (2) (2012) 852-870 doi |
| Mapping pilicide anti-virulence effect in Escherichia coli, a comprehensive structure–activity study Bioorganic & Medicinal Chemistry 20 (9) (2012) 3128-3142 doi |
| 3-Hydroxy-1H-quinazoline-2,4-dione derivatives as new antagonists at ionotropic glutamate receptors: Molecular modeling and pharmacological studies European Journal of Medicinal Chemistry (0) (2012) doi |
| Discovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design Journal of Medicinal Chemistry 55 (5) (2012) 1898-1903 doi |
| Variability in docking success rates due to dataset preparation J Comput Aided Mol Des (2012) doi |
| Virtual screening leads to the discovery of novel non-nucleotide P2Y1 receptor antagonists Bioorganic & Medicinal Chemistry 20 (17) (2012) 5254-5261 doi |
| In Silico screening for agonists and blockers of the β2 adrenergic receptor: Implications of inactive and activated state structures Journal of Computational Chemistry 33 (5) (2012) 561-572 doi |
| Identification by Virtual Screening and PLoS ONE 7 (2) (2012) e31610 doi |
| Transition Metal Systems Royal Society of Chemistry Drug Discovery No. 20In Drug Design Strategies: Computational Techniques and Applications; Royal Society of Chemistry Publishing, 2012 (2012) 27-55 |
| Fueling HIV-1 integrase drug design with structural insights Drug Discovery Today: Technologies 9 (3) (2012) e205-e212 doi |
| Identification of benzoxazole analogs as novel, S1P3 sparing S1P1 agonists Bioorganic & Medicinal Chemistry Letters 22 (12) (2012) 3973-3977 doi |
| Discovery of N-Arylalkyl-3-hydroxy-4-oxo-3,4-dihydroquinazolin-2-carboxamide Derivatives as HCV NS5B Polymerase Inhibitors ChemMedChem 7 (5) (2012) 850-860 doi |
| Matched Molecular Pair Analysis of Small Molecule Microarray Data Identifies Promiscuity Cliffs and Reveals Molecular Origins of Extreme Compound Promiscuity Journal of Medicinal Chemistry (2012) doi |
| Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B European Journal of Medicinal Chemistry 48 (0) (2012) 284-295 doi |
| Ferroptosis: An Iron-Dependent Form of Nonapoptotic Cell Death Cell 149 (5) (2012) 1060-1072 doi |
| Protein-based carbon capture: progress and potential Greenhouse Gases: Science and Technology (2012) n/a-n/a doi |
| Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series Bioorganic & Medicinal Chemistry (0) (2012) doi |
| Freely Available Conformer Generation Methods: How Good Are They? Journal of Chemical Information and Modeling 52 (5) (2012) 1146-1158 doi |
| Wards in the keyway: amino acids with anomalous p<i>K <sub>a</sub>s in calycins Amino Acids (2012) 1-12 doi |
| Enzymatic kinetic resolution of hydroxystearic acids: A combined experimental and molecular modelling investigation Journal of Molecular Catalysis B: Enzymatic 83 (0) (2012) 38-45 doi |
| Synthesis, molecular docking study and antitumor activity of novel 2-phenylindole derivatives European Journal of Medicinal Chemistry 47 (0) (2012) 387-398 doi |
| From Molecular Docking to 3D-Quantitative Structure-Activity Relationships (3D-QSAR): Insights into the Binding Mode of 5-Lipoxygenase Inhibitors Molecular Informatics 31 (2) (2012) 123-134 doi |
| Discovery of Highly Potent, Selective, and Brain-Penetrable Leucine-Rich Repeat Kinase 2 (LRRK2) Small Molecule Inhibitors Journal of Medicinal Chemistry (2012) doi |
| COMPARE analysis of the toxicity of an iminoquinone derivative of the imidazo[5,4-f]benzimidazoles with NAD(P)H:quinone oxidoreductase 1 (NQO1) activity and computational docking of quinones as NQO1 substrates Bioorganic & Medicinal Chemistry 20 (10) (2012) 3223-3232 doi |
| Elucidating the structural and conformational factors responsible for the activity and substrate specificity of alkanesulfonate monooxygenase Journal of Biomolecular Structure and Dynamics 30 (1) (2012) 74-88 doi |
| Insights on P-Glycoprotein’s Efflux Mechanism Obtained by Molecular Dynamics Simulations Journal of Chemical Theory and Computation 8 (6) (2012) 1853-1864 doi |
| The 1.8 Å Cholix Toxin Crystal Structure in Complex with NAD+ and Evidence for a New Kinetic Model Journal of Biological Chemistry 287 (25) (2012) 21176-21188 doi |
| The discovery and development of selective 3-fluoro-4-aryloxyallylamine inhibitors of the amine oxidase activity of semicarbazide-sensitive amine oxidase/vascular adhesion protein-1 (SSAO/VAP-1) Bioorganic & Medicinal Chemistry Letters 22 (12) (2012) 3935-3940 doi |
| A single E105K mutation far from the active site of influenza B virus neuraminidase contributes to reduced susceptibility to multiple neuraminidase-inhibitor drugs Biochemical and Biophysical Research Communications (0) (2012) doi |
| Structural Characterisation of Tpx from PLoS ONE 7 (2) (2012) e32217 doi |
| Advancing risk assessment of engineered nanomaterials: Application of computational approaches Advanced Drug Delivery Reviews (0) (2012) doi |
| N4-(3-Bromophenyl)-7-(substituted benzyl) pyrrolo[2,3-d]pyrimidines as potent multiple receptor tyrosine kinase inhibitors: Design, synthesis, and in vivo evaluation Bioorganic & Medicinal Chemistry 20 (7) (2012) 2444-2454 doi |
| Discovery of novel A3 adenosine receptor ligands based on chromone scaffold Biochemical Pharmacology 84 (1) (2012) 21-29 doi |
| A quantitative structure activity relationship approach to probe the influence of the functionalization on the drug encapsulation of porous metal-organic frameworks Microporous and Mesoporous Materials 157 (0) (2012) 124-130 doi |
| Virtual screening for compounds that mimic protein–protein interface epitopes Journal of Computational Chemistry 33 (5) (2012) 573-579 doi |
| Novel 4-(4-substituted-thiazol-2-ylamino)-N-(pyridin-2-yl)-benzenesulfonamides as cytotoxic and radiosensitizing agents Archives of Pharmacal Research 35 (1) (2012) 59-68 doi |
| Synthesis of Certain New Thiazole Derivatives Bearing a Sulfonamide Moiety with Expected Anticancer and Radiosensitizing Activities Journal of Materials Science and Engineering A: Structural Materials: Properties, Microstructure and Processing 1 (5) (2011) 684-691 |
| A cluster of factor XI-deficient patients due to a new mutation (Ile 436 Lys) in northeastern Italy* European Journal of Haematology 88 (3) (2012) 229-236 doi |
| Synthesis and CYP26A1 inhibitory activity of novel methyl 3-[4-(arylamino)phenyl]-3-(azole)-2,2-dimethylpropanoates Bioorganic & Medicinal Chemistry 20 (20) (2012) 6080-6088 doi |
| Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound European Journal of Medicinal Chemistry (0) (2012) doi |
| Structural Mass Spectrometry: Rapid Methods for Separation and Analysis of Peptide Natural Products Journal of Natural Products 75 (1) (2012) 48-53 doi |
| A stereochemical switch in the aDrs model system, a candidate for a functional amyloid Archives of Biochemistry and Biophysics 522 (2) (2012) 100-106 doi |
| Synergistic approach of structure-based and ligand-based drug design for the development of selective cannabinod receptor ligands Journal of Cheminformatics 4 (0) (2012) 1-1 doi |
| Targeting the Epidermal Growth Factor Receptor: Exploring the Potential of Novel Inhibitor N-(3-Ethynylphenyl)-6, 7-bis (2-methoxyethoxy) Quinolin- 4-Amine Using Docking and Molecular Dynamics Simulation Protein and Peptide Letters 19 (9) (2012) 955-968 doi |
| Chemocentric Informatics Approach to Drug Discovery: Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Ligands of 5-Hydroxytryptamine-6 Receptors and as Potential Cognition Enhancers Journal of Medicinal Chemistry (2012) doi |
| Similar molecular descriptors determine the in vitro drug permeability in endothelial and epithelial cells International Journal of Pharmaceutics 436 (1–2) (2012) 426-443 doi |
| Novel BACE1 inhibitors possessing a 5-nitroisophthalic scaffold at the P2 position Bioorganic & Medicinal Chemistry Letters 22 (14) (2012) 4640-4644 doi |
| Tripeptidic BACE1 inhibitors devised by in-silico conformational structure-based design Bioorganic & Medicinal Chemistry Letters 22 (2) (2012) 1130-1135 doi |
| QSAR analysis of 2-benzoxazolyl hydrazone derivatives for anticancer activity and its possible target prediction Medicinal Chemistry Research 21 (2) (2012) 133-144 doi |
| QSAR analysis of 2-benzoxazolyl hydrazone derivatives for anticancer activity and its possible target prediction Medicinal Chemistry Research (2012) 1-12 |
| Design and synthesis of new 8-anilide theophylline derivatives as bronchodilators and antibacterial agents Archives of Pharmacal Research 35 (8) (2012) 1355-1368 doi |
| Learning the ABCs of Bt: ABC transporters and insect resistance to Bacillus thuringiensis provide clues to a crucial step in toxin mode of action Pesticide Biochemistry and Physiology (0) (2012) doi |
| Determination of different putative allosteric binding pockets at the lutropin receptor by using diverse drug-like low molecular weight ligands Molecular and Cellular Endocrinology 351 (2) (2012) 326-336 doi |
| Porcine parvovirus removal using trimer and biased hexamer peptides Biotechnology Journal 7 (4) (2012) 558-565 doi |
| Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors European Journal of Medicinal Chemistry (0) (2012) doi |
| Identification and Characterization of MEL-3, a Novel AR Antagonist That Suppresses Prostate Cancer Cell Growth Molecular Cancer Therapeutics 11 (6) (2012) 1257-1268 doi |
| Substrate mimicry: HIV-1 reverse transcriptase recognizes 6-modified-3′-azido-2′,3′-dideoxyguanosine-5′-triphosphates as adenosine analogs Nucleic Acids Research 40 (1) (2012) 381-390 doi |
| 3-O-sulfated glucuronide derivative as a potential anti-dengue virus agent Biochemical and Biophysical Research Communications 424 (3) (2012) 573-578 doi |
| Selective and Specific Inhibition of the Plasmodium falciparum Lysyl-tRNA Synthetase by the Fungal Secondary Metabolite Cladosporin Cell Host & Microbe 11 (6) (2012) 654-663 doi |
| Melanin concentrating hormone receptor 1 (MCHR1) antagonists—Still a viable approach for obesity treatment? Bioorganic & Medicinal Chemistry Letters 22 (19) (2012) 6039-6047 doi |
| Footprint-based identification of viral entry inhibitors targeting HIVgp41 Bioorganic & Medicinal Chemistry Letters 22 (8) (2012) 3011-3016 doi |
| Thermodynamics of the interaction of γ-cyclodextrin and tauro- and glyco-conjugated bile salts Journal of Inclusion Phenomena and Macrocyclic Chemistry (2012) 1-11 doi |
| Probing multimodal ligand binding regions on ubiquitin using nuclear magnetic resonance, chromatography, and molecular dynamics simulations Journal of Chromatography A 1229 (0) (2012) 113-120 doi |
| 16-Morpholino quaternary ammonium steroidal derivatives as neuromuscular blocking agents: Synthesis, biological evaluation and< i> in silico probe of ligand-receptor interaction European Journal of Medicinal Chemistry (2012) |
| 16-Morpholino quaternary ammonium steroidal derivatives as neuromuscular blocking agents: Synthesis, biological evaluation and in silico probe of ligand–receptor interaction European Journal of Medicinal Chemistry 56 (0) (2012) 332-347 doi |
| Structural aspects of M3 muscarinic acetylcholine receptor dimer formation and activation The FASEB Journal 26 (2) (2012) 604-616 doi |
| Systematic Identification and Classification of Three-Dimensional Activity Cliffs Journal of Chemical Information and Modeling (2012) doi |
| On the Value of Homology Models for Virtual Screening: Discovering hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches Journal of Chemical Information and Modeling 52 (5) (2012) 1356-1366 doi |
| Synthesis, evaluation and molecular modeling of cyclic tetrapeptide histone deacetylase inhibitors as anticancer agents Journal of Peptide Science 18 (4) (2012) 242-251 doi |
| Structure–Activity Relationship Study of Selective Excitatory Amino Acid Transporter Subtype 1 (EAAT1) Inhibitor 2-Amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (UCPH-101) and Absolute Configurational Assignment Using Infrared and Vibrational Circular Dichroism Spectroscopy in Combination with ab Initio Hartree–Fock Calculations Journal of Medicinal Chemistry 55 (11) (2012) 5403-5412 doi |
| Synthesis, molecular modeling and anti-inflammatory screening of new 1,2,3-benzotriazinone derivatives Medicinal Chemistry Research (2012) 1-12 doi |
| Effect of KRAS Oncogene Substitutions on Protein Behavior: Implications for Signaling and Clinical Outcome Journal of the National Cancer Institute 104 (3) (2012) 228-239 doi |
| A Noncanonical mu-1A-Binding Motif in the N Terminus of HIV-1 Nef Determines Its Ability To Downregulate Major Histocompatibility Complex Class I in T Lymphocytes Journal of Virology 86 (7) (2012) 3944-3951 doi |
| Activities of Topoisomerase I in Its Complex with SRSF1 Biochemistry 51 (8) (2012) 1803-1816 doi |
| Synthesis of New Indole Derivatives Structurally Related to Donepezil and Their Biological Evaluation as Acetylcholinesterase Inhibitors Molecules 17 (5) (2012) 4811-4823 url |
| Sesquiterpene lactone mix as a diagnostic tool for Asteraceae allergic contact dermatitis: chemical explanation for its poor performance and Sesquiterpene lactone mix II as a proposed improvement Contact Dermatitis 66 (5) (2012) 233-240 doi |
| Motion and Flexibility in Human Cytochrome P450 Aromatase PLoS ONE 7 (2) (2012) e32565 doi |
| Molecular Dynamics Simulations for Human CAR Inverse Agonists Journal of Chemical Information and Modeling 52 (2) (2012) 457-464 doi |
| Fractal dimension as a measure of surface roughness of G protein-coupled receptors: implications for structure and function Journal of Molecular Modeling 18 (9) (2012) 4465-4475 doi |
| Synthesis of potent anticancer thieno[2,3-d]pyrimidine derivatives Journal of Chemical Research 36 (5) (2012) 266-275 doi |
| Virtual Drug Screen Schema Based on Multiview Similarity Integration and Ranking Aggregation Journal of Chemical Information and Modeling 52 (3) (2012) 834-843 doi |
| A novel small molecule, N-(4-(2-pyridyl)(1,3-thiazol-2-yl))-2-(2,4,6-trimethylphenoxy) acetamide, selectively protects against oxidative stress-induced cell death by activating the Nrf2–ARE pathway: Therapeutic implications for ALS Free Radical Biology and Medicine 53 (11) (2012) 2028-2042 doi |
| Identification and characterization of diarylimidazoles as hybrid inhibitors of butyrylcholinesterase and amyloid beta fibril formation European Journal of Pharmaceutical Sciences 45 (1–2) (2012) 169-183 doi |
| Synthesis, Structure–Activity Relationship, and Pharmacological Studies of Novel Melanin-Concentrating Hormone Receptor 1 Antagonists 3-Aminomethylquinolines: Reducing Human Ether-a-go-go-Related Gene (hERG) Associated Liabilities Journal of Medicinal Chemistry 55 (9) (2012) 4336-4351 doi |
| Xanthine derivatives as activators of alpha-amylase: Hypothesis on a link with the hyperglycemia induced by caffeine Obesity Research & Clinical Practice (0) (2012) doi |
| In silico ligand-based pharmacophore model generation for the identification of novel <i>Pneumocystis carinii DHFR inhibitors Medicinal Chemistry Research (2012) 1-15 doi |
| Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms Journal of Chemical Information and Modeling 52 (3) (2012) 617-648 doi |
| Evaluation of Influenza Virus A/H3N2 and B Vaccines on the Basis of Cross-Reactivity of Postvaccination Human Serum Antibodies against Influenza Viruses A/H3N2 and B Isolated in MDCK Cells and Embryonated Hen Eggs Clinical and Vaccine Immunology 19 (6) (2012) 897-908 doi |
| From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space Molecular Informatics 31 (1) (2012) 21-26 doi |
| Structure–Activity Relationship Study of a CXC Chemokine Receptor Type 4 Antagonist, FC131, Using a Series of Alkene Dipeptide Isosteres Journal of Medicinal Chemistry 55 (6) (2012) 2746-2757 doi |
| Peptide backbone conformation affects the substrate preference of protein arginine methyltransferase I Biochemistry (2012) doi |
| Identification of novel nonsteroidal compounds as substrates or inhibitors of hASBT Journal of Pharmaceutical Sciences 101 (1) (2012) 116-126 doi |
| Discovery of XL413, a potent and selective CDC7 inhibitor Bioorganic & Medicinal Chemistry Letters 22 (11) (2012) 3727-3731 doi |
| Novel fluorescent antagonist as a molecular probe in A3 adenosine receptor binding assays using flow cytometry Biochemical Pharmacology 83 (11) (2012) 1552-1561 doi |
| Structural analysis of B-cell epitopes in antibody:protein complexes Molecular Immunology 53 (1–2) (2013) 24-34 doi |
| Hyperactive antifreeze proteins from longhorn beetles: Some structural insights Journal of Insect Physiology 58 (11) (2012) 1502-1510 doi |
| Identification of a Conserved Aggregation-Prone Intermediate State in the Folding Pathways of Spc-SH3 Amyloidogenic Variants Journal of Molecular Biology 422 (5) (2012) 705-722 doi |
| Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge Journal of Computer-Aided Molecular Design (2012) 1-14 doi |
| Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure–activity relationship and pharmacophore modeling Acta Crystallographica Section D 68 (5) (2012) 511-520 doi |
| Comparison and correlation of binding mode of ATP in the kinase domains of Hexokinase family Bioinformation 8 (12) (2012) 543 |
| Identification and Characterization of a Novel Class of Atypical Dopamine Receptor Agonists Pharmaceutical Research (2012) 1-12 doi |
| Screening of 64 Tryptamines at NMDA, 5-HT1A, and 5-HT2A Receptors: A Comparative Binding and Modeling Study Current medicinal chemistry 19 (18) (2012) 3044-3057 |
| A Novel Nonribose Agonist, LUF5834, Engages Residues That Are Distinct from Those of Adenosine-Like Ligands to Activate the Adenosine A2a Receptor Molecular Pharmacology 81 (3) (2012) 475-487 doi |
| Property-based design of a glucosylceramide synthase inhibitor that reduces glucosylceramide in the brain Journal of Lipid Research 53 (2) (2012) 282-291 doi |
| Selective Agonism of Human Pregnane X Receptor by Individual Ginkgolides Drug Metabolism and Disposition (2012) doi |
| Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors Bioorganic & Medicinal Chemistry Letters 22 (12) (2012) 4033-4037 doi |
| Structure of a novel PTH-related peptide hPTH′ and its interaction with the PTH receptor Journal of Peptide Science 18 (6) (2012) 413-417 doi |
| Structure, function and inhibition of the two- and three-domain 4Fe-4S IspG proteins Proceedings of the National Academy of Sciences 109 (22) (2012) 8558-8563 doi |
| New inhibitors of dihydroorotate dehydrogenase (DHODH) based on the 4-hydroxy-1,2,5-oxadiazol-3-yl (hydroxyfurazanyl) scaffold European Journal of Medicinal Chemistry 49 (0) (2012) 102-109 doi |
| Expanding the medicinally relevant chemical space with compound libraries Drug Discovery Today (0) (2012) doi |
| Furin inhibitors: Importance of the positive formal charge and beyond Bioorganic & Medicinal Chemistry (0) (2012) doi |
| Structure Based Virtual Screening for Discovery of Novel Human Neutrophil Elastase Inhibitors MedChemComm (2012) |
| Synthesis and Anticancer Activity of Novel Benzimidazole and Benzothiazole Derivatives against HepG2 Liver Cancer Cells Medicinal Chemistry 8 (2) (2012) 151-162 |
| Synthesis and Anticancer Activity of Novel Benzimidazole and Benzothiazole Derivatives against HepG2 Liver Cancer Cells Medicinal Chemistry 8 (2) (2012) 151-162 doi |
| PXR ligand classification model with SFED-weighted WHIM and CoMMA descriptors SAR and QSAR in Environmental Research (2012) 1-20 doi |
| Discovering best candidates for Hepatocellular Carcinoma (HCC) by in-silico techniques and tools Int J Bioinform Res Appl 8 (1-2) (2012) 141-52 doi |
| A Highly selective structure-based virtual screening model of Palm I allosteric inhibitors of HCV Ns5b polymerase enzyme and its application in the discovery and optimization of new analogues European Journal of Medicinal Chemistry (0) (2012) doi |
| Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor Molecular Cancer Therapeutics 11 (2) (2012) 317-328 doi |
| New fluorescent bile acids: Synthesis, chemical characterization, and disastereoselective uptake by Caco-2 cells of 3-deoxy 3-NBD-amino deoxycholic and ursodeoxycholic acid Bioorganic & Medicinal Chemistry 20 (5) (2012) 1767-1778 doi |
| Investigation of D2 Receptor–Agonist Interactions Using a Combination of Pharmacophore and Receptor Homology Modeling ChemMedChem 7 (3) (2012) 471-482 doi |
| Rationalizing lead optimization by consensus 2D- CoMFA CoMSIA GRIND (3D) QSAR guided fragment hopping in search of <i>γ</i>-secretase inhibitors Molecular Diversity 16 (3) (2012) 563-577 doi |
| CAL-B-Catalyzed Acylation of Nucleosides and Role of the Sugar Conformation: An Improved Understanding of the Enzyme-Substrate Recognition European Journal of Organic Chemistry 2012 (28) (2012) 5483-5490 doi |
| Design, synthesis, and biological evaluation of new 4-thiazolidinone derivatives substituted with benzimidazole ring as potential chemotherapeutic agents Medicinal Chemistry Research (2012) 1-19 doi |
| Benzimidazole inhibitors of the protein kinase CHK2: Clarification of the binding mode by flexible side chain docking and protein–ligand crystallography Bioorganic & Medicinal Chemistry 20 (22) (2012) 6630-6639 doi |
| Molecular and enzymatic characterization of XMRV protease by a cell-free proteolytic analysis Journal of Proteomics (0) (2012) doi |
| Inhibitors of the NAD+-Dependent Protein Desuccinylase and Demalonylase Sirt5 ACS Medicinal Chemistry Letters (2012) doi |
| Cypermethrin Induces Astrocyte Apoptosis by the Disruption of the Autocrine/Paracrine Mode of Epidermal Growth Factor Receptor Signaling Toxicological Sciences 125 (2) (2012) 473-487 doi |
| Multiparameter exploration of piperazine derivatives as δ-opioid receptor agonists for CNS indications Bioorganic & Medicinal Chemistry Letters 22 (2) (2012) 1169-1173 doi |
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| Getting the MAX out of Computational Models: The Prediction of Unbound-Brain and Unbound-Plasma Maximum Concentrations ACS Medicinal Chemistry Letters 3 (6) (2012) 515-519 doi |
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| PROTEIN UNFOLDING ON INTERFACES: A STRUCTURAL AND FUNCTIONAL STUDY (2012) |
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| Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis Bioorganic & Medicinal Chemistry (0) (2012) doi |
| Analysis of van der Waals surface area properties for human ether-a-go-go-related gene blocking activity: computational study on structurally diverse compounds SAR and QSAR in Environmental Research (2012) 1-16 doi |
| Evaluation of structure-derived pharmacophore of soluble epoxide hydrolase inhibitors by virtual screening Bioorganic & Medicinal Chemistry Letters 22 (21) (2012) 6762-6765 doi |
| Dual-Target Virtual Screening by Pharmacophore Elucidation and Molecular Shape Filtering ACS Medicinal Chemistry Letters 3 (2) (2012) 155-158 doi |
| Heme binding site in apomyoglobin may be effectively targeted with small molecules to control aggregation The International Journal of Biochemistry & Cell Biology 2012 (0) (2012) doi |
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| Multiobjective Particle Swarm Optimization: Automated Identification of Structure–Activity Relationship-Informative Compounds with Favorable Physicochemical Property Distributions Journal of Chemical Information and Modeling (2012) doi |
| Synthesis, kinase activity and molecular modeling of a resorcylic acid lactone incorporating an amide and a trans-enone in the macrocycle Tetrahedron 68 (27–28) (2012) 5533-5540 doi |
| Comparative Structural Analysis of α-Glucosidase Inhibitors on Difference Species: A Computational Study Archiv der Pharmazie 345 (4) (2012) 265-274 doi |
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| Synthesis and structure–activity relationship of fused-pyrimidine derivatives as a series of novel GPR119 agonists Bioorganic & Medicinal Chemistry 20 (21) (2012) 6442-6451 doi |
| Integrated Virtual Screening for the Identification of Novel and Selective Peroxisome Proliferator-Activated Receptor (PPAR) Scaffolds Journal of Medicinal Chemistry 55 (11) (2012) 4978-4989 doi |
| Highly potent binding and inverse agonist activity of bisphenol A derivatives for retinoid-related orphan nuclear receptor RORγ Toxicology Letters 212 (2) (2012) 205-211 doi |
| Pyrrolidinyl phenylurea derivatives as novel CCR3 antagonists Bioorganic & Medicinal Chemistry Letters 22 (22) (2012) 6876-6881 doi |
| Gag-CA Q110D mutation elicits TRIM5-independent enhancement of HIV-1mt replication in macaque cells Microbes and Infection (0) (2012) doi |
| Residue 75 of Interleukin-8 is Crucial for its Interactions with Glycosaminoglycans ChemBioChem (2012) n/a-n/a doi |
| Paramyotonia congenita: From clinical diagnosis to in silico protein modeling analysis Pediatrics International 54 (5) (2012) 602-612 doi |
| Thiophene Bioisosteres of Spirocyclic σ Receptor Ligands: Relationships between Substitution Pattern and σ Receptor Affinity Journal of Medicinal Chemistry 55 (11) (2012) 5350-5360 doi |
| Screening of an α-Amylase Inhibitor Peptide by Photolinker–Peptide Array Bioscience, Biotechnology, and Biochemistry 76 (4) (2012) 819-824 |
| Design, synthesis and in vitro evaluation of a series of α-substituted phenylpropanoic acid PPARγ agonists to further investigate the stereochemistry–activity relationship Bioorganic & Medicinal Chemistry 20 (21) (2012) 6375-6383 doi |
| Discovery of pyrrolo[3,2-c]quinoline-4-one derivatives as novel hedgehog signaling inhibitors Bioorganic & Medicinal Chemistry 20 (18) (2012) 5496-5506 doi |
| Discovery of the investigational drug TAK-441, a pyrrolo[3,2-c]pyridine derivative, as a highly potent and orally active hedgehog signaling inhibitor: Modification of the core skeleton for improved solubility Bioorganic & Medicinal Chemistry 20 (18) (2012) 5507-5517 doi |
| C-Aryl 5a-carba-β-d-glucopyranosides as novel sodium glucose cotransporter 2 (SGLT2) inhibitors for the treatment of type 2 diabetes Bioorganic & Medicinal Chemistry 20 (13) (2012) 4117-4127 doi |
| Discovery and optimization of a series of 2-aminothiazole-oxazoles as potent phosphoinositide 3-kinase γ inhibitors Bioorganic & Medicinal Chemistry Letters (0) (2012) doi |
| Synthesis of BMS-309403-Related Compounds, Including [14C]BMS-309403, a Radioligand for Adipocyte Fatty Acid Binding Protein Chemical and Pharmaceutical Bulletin 60 (1) (2012) 164-168 |
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| Anti-human immunodeficiency virus type 1 activity of novel 6-substituted 1-benzyl-3-(3,5-dimethylbenzyl)uracil derivatives Antimicrobial Agents and Chemotherapy (2012) doi |
| New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells European Journal of Medicinal Chemistry 50 (0) (2012) 332-343 doi |
| Harnessing Human N-type Ca2+ Channel Receptor by Identifying the Atomic Hotspot Regions for Its Structure-Based Blocker Design Molecular Informatics 31 (9) (2012) 643-657 doi |
| 496 Targeting NQO1 as a Potential Anticancer Strategy Using the Small Molecule Deoxynyboquinone European Journal of Cancer 48, Supplement 6 (0) (2012) 154 doi |
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| Bax and Bcl-xL exert their regulation on different sites of the ceramide channel Biochemical Journal 445 (2012) 81-91 doi |
| Diarylheterocycle Core Ring Features Effect in Selective COX-1 Inhibition ChemMedChem 7 (4) (2012) 629-641 doi |
| Synthesis and Evaluation of a Set of Para-Substituted 4-Phenylpiperidines and 4-Phenylpiperazines as Monoamine Oxidase (MAO) Inhibitors Journal of Medicinal Chemistry 55 (7) (2012) 3242-3249 doi |
| An In Silico Classification Model for Putative ABCC2 Substrates Molecular Informatics 31 (8) (2012) 547-553 doi |
| Impact of the CXCR4 structure on docking-based virtual screening of HIV entry inhibitors Journal of Molecular Graphics and Modelling 38 (0) (2012) 123-136 doi |
| Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors Bioorganic & Medicinal Chemistry (0) (2012) doi |
| Structure-based optimization of morpholino-triazines as PI3K and mTOR inhibitors Bioorganic & Medicinal Chemistry Letters 22 (2) (2012) 1009-1013 doi |
| Modeling ADAMTS13-von Willebrand Factor interaction: Implications for oxidative stress-related cardiovascular diseases and type 2A von Willebrand Disease Biophysical Chemistry 160 (1) (2012) 1-11 doi |
| Review of Theoretical Studies for Prediction of Neurodegenerative Inhibitors Mini Reviews in Medicinal Chemistry 12 (6) (2012) 452-466 doi |
| Discovery: Use of Systems Biology for Identifying Targets Systems Biology in Biotech & Pharma 2 Springer Netherlands (2012) 11-23 doi |
| Diverse combinatorial design, synthesis and in vitro evaluation of new HEPT analogues as potential non-nucleoside HIV-1 reverse transcription inhibitors European Journal of Medicinal Chemistry (0) (2012) doi |
| First chemical feature-based pharmacophore modeling of potent retinoidal retinoic acid metabolism blocking agents (RAMBAs): Identification of novel RAMBA scaffolds European Journal of Medicinal Chemistry 47 (0) (2012) 412-423 doi |
| Peptide Bicycles that Inhibit the Grb2 SH2 Domain ChemBioChem 13 (10) (2012) 1490-1496 doi |
| A Siglec-like sialic acid binding motif revealed in an adenovirus capsid protein Glycobiology (2012) doi |
| Competitive antagonism of insect GABA receptors by iminopyridazine derivatives of GABA Bioorganic & Medicinal Chemistry 20 (19) (2012) 5957-5964 doi |
| Montmorillonite K-10 mediated green synthesis of cyano pyridines: Their evaluation as potential inhibitors of PDE4 European Journal of Medicinal Chemistry 48 (0) (2012) 265-274 doi |
| Thermal disaggregation of type B yeast hexokinase by indole derivatives: A mechanistic study International Journal of Biological Macromolecules 50 (5) (2012) 1260-1266 doi |
| Identification of substituted [3, 2-a] pyrimidines as selective antiviral agents: Molecular modeling study Antiviral Res (2012) doi |
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| Synthesis and evaluation of novel 2-pyridone derivatives as inhibitors of phosphodiesterase3 (PDE3): A target for heart failure and platelet aggregation Bioorganic & Medicinal Chemistry Letters 22 (18) (2012) 6010-6015 doi |
| Synthesis and Biological Evaluation of 3-thiazolocoumarinyl Schiff-base Derivatives as Cholinesterase Inhibitors Chemical Biology & Drug Design 80 (4) (2012) 605-615 doi |
| Microbial Degradation of Pyridine and Its Derivatives Microorganisms in Environmental Management Springer Netherlands (2012) 249-262 doi |
| Stabilization by Urea during Thermal Unfolding-Mediated Aggregation of Recombinant Human Interleukin-1 Receptor (Type II): Does Solvation Entropy Play a Role? The Journal of Physical Chemistry B (2012) doi |
| Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery Journal of Molecular Graphics and Modelling 34 (0) (2012) 108-117 doi |
| Diazepam-bound GABAA receptor models identify new benzodiazepine binding-site ligands Nat Chem Biol 8 (5) (2012) 455-464 url |
| Computational analysis of adaptive antigenic mutations of the human influenza hemagglutinin for vaccine strain selection International Journal of Bioinformatics Research and Applications 8 (1) (2012) 81-98 doi |
| Design, Synthesis and Evaluation of Novel Benzimidazoles, Benzothiazoles and Benzofurans Incorporating Pyrazole Moiety as Antiangiogenic Agents Arzneimittelforschung 62 (02) (2012) 63,74 doi |
| A new class of non-thiazolidinedione, non-carboxylic-acid-based highly selective peroxisome proliferator-activated receptor (PPAR) γ agonists: Design and synthesis of benzylpyrazole acylsulfonamides Bioorganic & Medicinal Chemistry 20 (2) (2012) 714-733 doi |
| Structure–activity relationships and key structural feature of pyridyloxybenzene-acylsulfonamides as new, potent, and selective peroxisome proliferator-activated receptor (PPAR) γ Agonists Bioorganic & Medicinal Chemistry 20 (10) (2012) 3332-3358 doi |
| Vasorelaxant activity of some structurally related triterpenic acids from Phoradendron reichenbachianum (Viscaceae) mainly by NO production: Ex vivo and in silico studies Fitoterapia (0) (2012) doi |
| Evaluation of potential Myt1 kinase inhibitors by TR-FRET based binding assay European Journal of Medicinal Chemistry (0) (2012) doi |
| Potent Inhibition of Human Sulfotransferase (SULT) 1A1 by 17α-Ethinylestradiol (EE2): Role of 3'-Phosphoadenosine 5'-phosphosulfate (PAPS) Binding and Structural Rearrangements in Regulating Inhibition and Activity Drug Metabolism and Disposition (2012) doi |
| Synthesis and biological evaluation of 2-substituted-4-(3′,4′,5′-trimethoxyphenyl)-5-aryl thiazoles as anticancer agents Bioorganic & Medicinal Chemistry (0) (2012) doi |
| Discovery and Optimization of a Series of 2-Aryl-4-Amino-5-(3′,4′,5′-trimethoxybenzoyl)Thiazoles as Novel Anticancer Agents Journal of Medicinal Chemistry 55 (11) (2012) 5433-5445 doi |
| Biological evaluation and docking studies of recently identified inhibitors of phosphoinositide-3-kinases Bioorganic & Medicinal Chemistry Letters 22 (2) (2012) 876-880 doi |
| N-Phenyl-4-hydroxy-2-quinolone-3-carboxamides as selective inhibitors of mutant H1047R phosphoinositide-3-kinase (PI3Kα) Bioorganic & Medicinal Chemistry (0) (2012) doi |
| Modelling the effect of mixtures and experimental conditions on in vitro human skin permeation—Data from updated EDETOX database International Journal of Pharmaceutics (0) (2012) doi |
| The effect of formulations and experimental conditions on in vitro human skin permeation—Data from updated EDETOX database International Journal of Pharmaceutics 434 (1–2) (2012) 280-291 doi |
| The use of isothermal titration calorimetry and molecular dynamics to show variability in DNA transfection performance Acta Biomaterialia (0) (2012) doi |
| N-Acyl and N-sulfonyloxazolidine-2,4-diones are pseudo-irreversible inhibitors of serine proteases Bioorganic & Medicinal Chemistry Letters 22 (12) (2012) 3993-3997 doi |
| Stereochemical preference of Candida parapsilosis ATCC 7330 mediated deracemization: E- versus Z-aryl secondary alcohols Tetrahedron: Asymmetry 23 (18–19) (2012) 1360-1368 doi |
| Identification of novel drug-resistant EGFR mutant inhibitors by in silico screening using comprehensive assessments of protein structures Bioorganic & Medicinal Chemistry 20 (12) (2012) 3756-3767 doi |
| Bi-, Tri-, and Polycyclic Acylphloroglucinols from Hypericum empetrifolium Journal of Natural Products 75 (10) (2012) 1697-1705 doi |
| Computational biotechnology: Prediction of competitive substrate inhibition of enzymes by buffer compounds with protein–ligand docking Journal of Biotechnology 161 (4) (2012) 391-401 doi |
| Computer-Based Annotation of Putative AraC/XylS-Family Transcription Factors of Known Structure but Unknown Function Journal of Biomedicine and Biotechnology 2012 (2012) doi |
| A medicinal chemistry perspective on melting point: matched molecular pair analysis of the effects of simple descriptors on the melting point of drug-like compounds MedChemComm 3 (5) (2012) 584-591 url |
| Identification of a glutathione peroxidase inhibitor that reverses resistance to anticancer drugs in human B-cell lymphoma cell lines Bioorganic & Medicinal Chemistry Letters 22 (21) (2012) 6712-6715 doi |
| TFD: Torsion Fingerprints As a New Measure To Compare Small Molecule Conformations Journal of Chemical Information and Modeling (2012) doi |
| Synthesis and Evaluation of Human Monoamine Oxidase Inhibitory Activities of Some 3,5-Diaryl-N-substituted-4,5-dihydro-1H-pyrazole-1-carbothioamide Derivatives Archiv der Pharmazie (2012) n/a-n/a doi |
| Consensus QSAR model for identifying novel H5N1 inhibitors Molecular Diversity 16 (3) (2012) 513-524 doi |
| QSAR Prediction of Passive Permeability in the LLC-PK1 Cell Line: Trends in Molecular Properties and Cross-Prediction of Caco-2 Permeabilities Molecular Informatics 31 (3-4) (2012) 231-245 doi |
| Rhizobial and Fungal Symbioses Show Different Requirements for Calmodulin Binding to Calcium Calmodulin–Dependent Protein Kinase in Lotus japonicus The Plant Cell Online 24 (1) (2012) 304-321 doi |
| Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations J Mol Model 18 (2) (2012) 441-453 doi |
| Multiple Cholesterol Recognition/Interaction Amino Acid Consensus (CRAC) Motifs in Cytosolic C Tail of Slo1 Subunit Determine Cholesterol Sensitivity of Ca2+- and Voltage-gated K+ (BK) Channels Journal of Biological Chemistry 287 (24) (2012) 20509-20521 doi |
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| Methods for the Homology Modeling of Antibody Variable Regions Homology Modeling 857 Humana Press (2012) 301-311 doi |
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| Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide Journal of Computational Chemistry 33 (9) (2012) 917-923 doi |
| Investigation of imatinib and other approved drugs as starting points for antidiabetic drug discovery with FXR modulating activity Biochemical Pharmacology 83 (12) (2012) 1674-1681 doi |
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| An integrated computational workflow for efficient and quantitative modeling of renin inhibitors Bioorganic & Medicinal Chemistry 20 (2) (2012) 851-858 doi |
| Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors Bioorganic & Medicinal Chemistry Letters 22 (2) (2012) 1136-1141 doi |
| Structure–Activity Relationship of Novel Menaquinone-4 Analogues: Modification of the Side Chain Affects their Biological Activities Journal of Medicinal Chemistry 55 (4) (2012) 1553-1558 doi |
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| Analyses of the Large Subunit Histidine-Rich Motif Expose an Alternative Proton Transfer Pathway in [NiFe] Hydrogenases PLoS ONE 7 (4) (2012) e34666 doi |
| Combined Theoretical and Computational Study of Interstrand DNA Guanine–Guanine Cross-Linking by trans-[Pt(pyridine)2] Derived from the Photoactivated Prodrug trans,trans,trans-[Pt(N3)2(OH)2(pyridine)2] Inorganic Chemistry (2012) doi |
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| Design, synthesis and structure–activity relationships of 5-alkylaminolquinolines as a novel series of CRF1 receptor antagonists Bioorganic & Medicinal Chemistry Letters (0) (2012) doi |
| Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening? Proteins: Structure, Function, and Bioinformatics 80 (6) (2012) 1503-1521 doi |
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| Statistical Methods for Predicting Compound Recovery Rates for Ligand-Based Virtual Screening and Assessing the Probability of Activity In Statistical Modelling of Molecular Descriptors in QSAR/QSPR; Wiley-VCH Verlag GmbH & Co. KGaA (2012) 229-243 doi |
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| Molecular characterization of EP6—A novel imidazo[1,2-a]pyridine based direct 5-lipoxygenase inhibitor Biochemical Pharmacology 83 (2) (2012) 228-240 doi |
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| Interpreting the structural mechanism of action for MT7 and human muscarinic acetylcholine receptor 1 complex by modeling protein–protein interaction Journal of Biomolecular Structure and Dynamics 30 (1) (2012) 30-44 doi |
| Structural Characterization of the Hemagglutinin Receptor Specificity from the 2009 H1N1 Influenza Pandemic Journal of Virology 86 (2) (2012) 982-990 doi |
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| Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM) European Journal of Medicinal Chemistry (0) (2012) doi |
| Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors Bioorganic & Medicinal Chemistry Letters 22 (9) (2012) 3336-3342 doi |
| Design, synthesis and evaluation of isaindigotone derivatives as dual inhibitors for acetylcholinesterase and amyloid beta aggregation Bioorganic & Medicinal Chemistry 20 (8) (2012) 2527-2534 doi |
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| Structural Dynamics of HIV-1 Envelope Gp120 Outer Domain with V3 Loop PLoS ONE 7 (5) (2012) e37530 doi |
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| Molecular modeling study of cyclic pentapeptide CXCR4 antagonists: New insight into CXCR4–FC131 interactions Bioorganic & Medicinal Chemistry Letters 22 (6) (2012) 2146-2150 doi |
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| Prediction of sites of metabolism in a substrate molecule, instanced by carbamazepine oxidation by CYP3A4 Bioorganic & Medicinal Chemistry 20 (2) (2012) 775-783 doi |
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| Characterization of the Interface of the Bone Marrow Stromal Cell Antigen 2–Vpu Protein Complex via Computational Chemistry Biochemistry 51 (6) (2012) 1288-1296 doi |
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