Explore tweets tagged as #PharmaceuticalModeling
pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds #drugdiscovery ..Vol63 Issue10 #JCIM #PharmaceuticalModeling
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Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation #drugdesign #drugdiscovery ..Vol63 Issue9 #JCIM #PharmaceuticalModeling
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MD-Based Assessment of Covalent Inhibitors in Noncovalent Association Complexes: Learning from Cathepsin K as a Test Case #MolecularDynamics #drugdiscovery ..Vol63 Issue10 #JCIM #PharmaceuticalModeling
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Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors #VirtualScreening .@bajuszdavid @keserulab .#JCIM Vol65 Issue14 #PharmaceuticalModeling.
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Machine Learning Based Quantitative Structure–Dissolution Profile Relationship #MachineLearning #DeepLearning .#JCIM Vol65 Issue12 #PharmaceuticalModeling.
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AI-Driven Discovery of #SARSCoV2 Main Protease Fragment-like Inhibitors with Antiviral Activity In Vitro #drugdiscovery #ChemistryAI ..Vol63 Issue9 #JCIM #PharmaceuticalModeling
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Targeting #SARSCoV2 Main Protease: A Successful Story Guided by an In Silico Drug Repurposing Approach #drugdesign #compchem ..Vol63 Issue11 #JCIM #PharmaceuticalModeling
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Adiabatic-Bias Molecular Dynamics Simulations Reveal the Impact of Mutations on Muscarinic Antagonist Unbinding Kinetics #MolecularDynamics .@ChiaravalleAnna @parsec93 @CAMD_DISB @uniurbit .#JCIM Vol65 Issue13 #PharmaceuticalModeling.
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Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by #Metadynamics Simulations #MolecularDynamics #drugdesign ..@FraGalvani_96 @ScalviniLaura @alessio_lodola @andrrizzi .Vol63 Issue9 #JCIM #PharmaceuticalModeling
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Quantitative Structure–Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms #MachineLearning .#JCIM Vol65 Issue12 #PharmaceuticalModeling.
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Identification of New Human P2X7 Antagonists Using Ligand- and Structure-Based Virtual Screening #VirtualScreening .@pallafatu .#JCIM Vol65 Issue13 #PharmaceuticalModeling.
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MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands #MolecularDynamics #drugdiscovery ..@gtresadern .Vol63 Issue9 #JCIM #PharmaceuticalModeling
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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: #PharmaceuticalModeling #CADD #DrugDiscovery #MyACSCover @ACS4Authors
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CorrEA: A Web Server for Optimizing Correlations between Calculated Energies and Activities in Ligand–Receptor Systems Considering Multiple Binding Site Conformations.#JCIM Vol65 Issue13 #PharmaceuticalModeling.
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De Novo Design of Cyclic Peptide Binders Based on Fragment Docking and Assembling #DrugDesign #Docking ..#JCIM Vol65 Issue8 #PharmaceuticalModeling.
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Identifying Potent Compounds Using Pairwise Consensus Methods #VirtualScreening #DrugDiscovery .#JCIM Vol65 Issue11 #PharmaceuticalModeling.
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Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits #drugdesign ..@bhdupree .Vol63 Issue10 #JCIM #PharmaceuticalModeling
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Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities.@tw_aren @fgentile9 @CherylArrowsmi1 @HalabelianLab @olexandr @MKCMU .#JCIM Vol65 Issue11 #PharmaceuticalModeling.
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Interaction of Arginine and Tryptophan-Rich Short Antimicrobial Peptides with Membrane Models: A Combined Fluorescence, Simulations, and Theoretical Approach.#JCIM Vol65 Issue7 #PharmaceuticalModeling.
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Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design Teams #DrugDiscovery ..#JCIM Vol65 Issue8 #PharmaceuticalModeling.
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