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Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular Recognition and Docking Algorithms
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Classification of Current Scoring Functions
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Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments
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Nonpolar Solvation Free Energies of Protein−Ligand Complexes
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The Movable Type Method Applied to Protein–Ligand Binding
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Accounting for Target Flexibility During Ligand–Receptor Docking
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Optimized atomic statistical potentials: assessment of protein interfaces and loops
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Improved protein–ligand binding affinity prediction by using a curvature-dependent surface-area model
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PEPSI-Dock: a detailed data-driven protein–protein interaction potential accelerated by polar Fourier correlation
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VIRTUAL SCREENING STATEGIES IN DRUG DISCOVERY – A BRIEF OVERVIEW
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Protein-Ligand Docking in the New Millennium – A Retrospective of 10 Years in the Field
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Application of Computational Techniques to Unravel Structure-Function Relationship and their Role in Therapeutic Development
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Molecular Docking an Important Tool for Drug Designing
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Theoretical and computational modeling of rna-ligand interactions
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Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review
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Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds
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Artificial Intelligence and Machine Learning Technology Driven Modern Drug Discovery and Development
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Inhibitor Trapping in N-Myristoyltransferases as a Mechanism for Drug Potency
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Binding Affinity Determination in Drug Design: Insights from Lock and Key, Induced Fit, Conformational Selection, and Inhibitor Trapping Models
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Unraveling the Molecular Mechanisms of Benzo(a)pyrene (BaP)-Induced Ovarian-Related Disorders: Integrating Computational Predictions and Experimental Validation
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Challenges, Applications, and Recent Advances of Protein-Ligand Docking in Structure-Based Drug Design
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AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking
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Evaluating the Antimicrobial and Anti-Hemolytic Activity of Synthesized Pseudopeptide against Leptospiral Species: In Silico and In Vitro Approach
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Physics-Informed Artificial Intelligence Design of Picomolar Nanobodies Enables Deep Tumor Penetration and High-Contrast Imaging
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New Computational Methods to Calculate Drug-Receptor Binding Free Energies
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Molecular Docking at a Glance
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REVIEW PAPER Virtual screening strategies in drug design – methods and applications
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Analyse et exploitation des données associées aux variants d’IgG décrits dans les brevets : paysage brevet des variants d'anticorps IgG4 à activité antagoniste et mise au point d'un modèle de prédiction d'affinité pour FcRn par apprentissage machine
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Development of novel algorithms for data-driven prediction of interactions between proteins and small molecules
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