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Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Protein Flexibility in Virtual Screening: The BACE-1 Case Study
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Feasibility of Using Molecular Docking-Based Virtual Screening for Searching Dual Target Kinase Inhibitors
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Modeling Compound–Target Interaction Network of Traditional Chinese Medicines for Type II Diabetes Mellitus: Insight for Polypharmacology and Drug Design
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Recipes for the Selection of Experimental Protein Conformations for Virtual Screening
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Developing a Dynamic Pharmacophore Model for HIV-1 Integrase
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Exploring Protein Flexibility: Incorporating Structural Ensembles From Crystal Structures and Simulation into Virtual Screening Protocols
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ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naive Bayesian Classification Techniques
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ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage
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Drug-likeness Analysis of Traditional Chinese Medicines: Prediction of Drug-likeness Using Machine Learning Approaches
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Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering
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A Single Glycine Residue at the Entrance to the First Membrane-Spanning Domain of the γ-Aminobutyric Acid Type A Receptor β2Subunit Affects Allosteric Sensitivity to GABA and Anesthetics
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Systematic Exploitation of Multiple Receptor Conformations for Virtual Ligand Screening
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Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach
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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics
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Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein
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Middle-way flexible docking: Pose prediction using mixed-resolution Monte Carlo in estrogen receptor α
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Maximizing computational tools for successful drug discovery
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Targeting MERS-CoV Spike Fusion Machinery with Antiviral Peptides (AVPs): In Silico Exploration of the Heptad Repeat 2 (HR2) Domain
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Improving Reliability of the Virtual Screening Process for Human Dihydroorotate Dehydrogenase Enzyme by Combination of the Ensemble and Consensus Docking Approaches
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Current Tools and Methods in Molecular Dynamics (MD) Simulations for Drug Design
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Recent Progress of Deep Learning in Drug Discovery
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Theoretical Studies on the Selectivity Mechanisms of Glycogen Synthase Kinase 3β (GSK3β) with Pyrazine ATP-competitive Inhibitors by 3DQSAR, Molecular Docking, Molecular Dynamics Simulation and Free Energy Calculations
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Relevance of Molecular Docking Studies in Drug Designing
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Fast and Accurate Comparison of Protein Conformational Ensembles
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Using Interaction Fingerprints as a Strategy of Protein-Ligand Interaction Patterns Recognition and Post-Docking Analysis
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Importance of Incorporating Protein Flexibility in Molecule Modeling: A Theoretical Study on Type I1/2 NIK Inhibitors
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Integrating Machine Learning-Based Virtual Screening With Multiple Protein Structures and Bio-Assay Evaluation for Discovery of Novel GSK3β Inhibitors
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Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction
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In Silico Search for Drug Candidates Targeting the PAX8–PPARγ Fusion Protein in Thyroid Cancer
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Leveraging Therapeutic Proteins and Peptides from Lumbricus Earthworms: Targeting SOCS2 E3 Ligase for Cardiovascular Therapy through Molecular Dynamics Simulations
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Evaluation of Structure Prediction and Molecular Docking Tools for Therapeutic Peptides in Clinical Use and Trials Targeting Coronary Artery Disease
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p38α MAPK and Type I Inhibitors: Binding Site Analysis and Use of Target Ensembles in Virtual Screening
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Protein–Ligand Docking in the Machine-Learning Era
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Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening
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Ensemble Docking-Based Virtual Screening Toward Identifying Inhibitors against Wee1 Kinase
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Advanced Molecular Dynamics Simulation Methods for Kinase Drug Discovery
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