#pharmaceuticalmodeling 搜索结果
Impact of Protein Conformational Diversity on Structure-Based Prediction of Druggability pubs.acs.org/doi/10.1021/ac… @aysebces19 @djosephmc #JCIM Vol65 Issue17 #PharmaceuticalModeling
P4ward: An Automated Modeling Platform for Protac Ternary Complexes pubs.acs.org/doi/10.1021/ac… @DrSubhaK #JCIM Vol65 Issue16 #PharmaceuticalModeling
pubs.acs.org
P4ward: An Automated Modeling Platform for Protac Ternary Complexes
Proteolysis Targeting Chimeras (Protacs) are a new class of drugs which promote degradation of a protein of interest (POI) by hijacking the Ubiquitin-Proteasome system. Structural knowledge of an E3...
Retrospective Benchmarking and Novel Shape-Pharmacophore Based Implementation of the MORLD Method for the Autonomous Optimization of 3-Aroyl-1,4-diarylpyrroles (ARDAP) pubs.acs.org/doi/10.1021/ac… @sailto_themoon #JCIM Vol65 Issue16 #PharmaceuticalModeling
pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds #drugdiscovery pubs.acs.org/doi/10.1021/ac… Vol63 Issue10 #JCIM #PharmaceuticalModeling
Discovery and Characterization of Uracil Derivatives Targeting the Set-and-Ring Domain of UHRF1 #DrugDiscovery pubs.acs.org/doi/10.1021/ac… @NandiniMozumdar @sproul_lab @sk_kriaucionis #JCIM Vol65 Issue17 #PharmaceuticalModeling
Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors #VirtualScreening pubs.acs.org/doi/10.1021/ac… @bajuszdavid @keserulab #JCIM Vol65 Issue14 #PharmaceuticalModeling
Glad to share our recent work on the utility of advanced in silico methods in early drug discovery efforts towards potent YAP-TEAD PPI small-molecule disruptors: doi.org/10.1021/acs.jc… #PharmaceuticalModeling #CADD #DrugDiscovery #MyACSCover @ACS4Authors
Identification of New Human P2X7 Antagonists Using Ligand- and Structure-Based Virtual Screening #VirtualScreening pubs.acs.org/doi/10.1021/ac… @pallafatu #JCIM Vol65 Issue13 #PharmaceuticalModeling
CorrEA: A Web Server for Optimizing Correlations between Calculated Energies and Activities in Ligand–Receptor Systems Considering Multiple Binding Site Conformations pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue13 #PharmaceuticalModeling
Adiabatic-Bias Molecular Dynamics Simulations Reveal the Impact of Mutations on Muscarinic Antagonist Unbinding Kinetics #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @ChiaravalleAnna @parsec93 @CAMD_DISB @uniurbit #JCIM Vol65 Issue13 #PharmaceuticalModeling
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits #drugdesign pubs.acs.org/doi/10.1021/ac… @bhdupree Vol63 Issue10 #JCIM #PharmaceuticalModeling
Interaction of Arginine and Tryptophan-Rich Short Antimicrobial Peptides with Membrane Models: A Combined Fluorescence, Simulations, and Theoretical Approach pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #PharmaceuticalModeling
Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design Teams #DrugDiscovery pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue8 #PharmaceuticalModeling
Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities pubs.acs.org/doi/10.1021/ac… @tw_aren @fgentile9 @CherylArrowsmi1 @HalabelianLab @olexandr @MKCMU #JCIM Vol65 Issue11 #PharmaceuticalModeling
Quantitative Structure–Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms #MachineLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #PharmaceuticalModeling
P4ward: An Automated Modeling Platform for Protac Ternary Complexes pubs.acs.org/doi/10.1021/ac… @DrSubhaK #JCIM Vol65 Issue16 #PharmaceuticalModeling
pubs.acs.org
P4ward: An Automated Modeling Platform for Protac Ternary Complexes
Proteolysis Targeting Chimeras (Protacs) are a new class of drugs which promote degradation of a protein of interest (POI) by hijacking the Ubiquitin-Proteasome system. Structural knowledge of an E3...
Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors #VirtualScreening pubs.acs.org/doi/10.1021/ac… @bajuszdavid @keserulab #JCIM Vol65 Issue14 #PharmaceuticalModeling
Identification of New Human P2X7 Antagonists Using Ligand- and Structure-Based Virtual Screening #VirtualScreening pubs.acs.org/doi/10.1021/ac… @pallafatu #JCIM Vol65 Issue13 #PharmaceuticalModeling
Adiabatic-Bias Molecular Dynamics Simulations Reveal the Impact of Mutations on Muscarinic Antagonist Unbinding Kinetics #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @ChiaravalleAnna @parsec93 @CAMD_DISB @uniurbit #JCIM Vol65 Issue13 #PharmaceuticalModeling
CorrEA: A Web Server for Optimizing Correlations between Calculated Energies and Activities in Ligand–Receptor Systems Considering Multiple Binding Site Conformations pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue13 #PharmaceuticalModeling
Quantitative Structure–Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms #MachineLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #PharmaceuticalModeling
Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities pubs.acs.org/doi/10.1021/ac… @tw_aren @fgentile9 @CherylArrowsmi1 @HalabelianLab @olexandr @MKCMU #JCIM Vol65 Issue11 #PharmaceuticalModeling
Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design Teams #DrugDiscovery pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue8 #PharmaceuticalModeling
Interaction of Arginine and Tryptophan-Rich Short Antimicrobial Peptides with Membrane Models: A Combined Fluorescence, Simulations, and Theoretical Approach pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #PharmaceuticalModeling
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits #drugdesign pubs.acs.org/doi/10.1021/ac… @bhdupree Vol63 Issue10 #JCIM #PharmaceuticalModeling
pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds #drugdiscovery pubs.acs.org/doi/10.1021/ac… Vol63 Issue10 #JCIM #PharmaceuticalModeling
Water Networks in Complexes between Proteins and FDA-Approved Drugs #compchem pubs.acs.org/doi/10.1021/ac… @marley_samways Vol63 Issue1 #JCIM #PharmaceuticalModeling
pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds #drugdiscovery pubs.acs.org/doi/10.1021/ac… Vol63 Issue10 #JCIM #PharmaceuticalModeling
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits #drugdesign pubs.acs.org/doi/10.1021/ac… @bhdupree Vol63 Issue10 #JCIM #PharmaceuticalModeling
Glad to share our recent work on the utility of advanced in silico methods in early drug discovery efforts towards potent YAP-TEAD PPI small-molecule disruptors: doi.org/10.1021/acs.jc… #PharmaceuticalModeling #CADD #DrugDiscovery #MyACSCover @ACS4Authors
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