Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions.

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Items 201–300 of 513

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3. Correlation between Virtual Screening Performance and Binding Site Descriptors of Protein Targets
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10. Application of Fragment-Based de Novo Design to the Discovery of Selective Picomolar Inhibitors of Glycogen Synthase Kinase-3 Beta
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14. Exploration of N-(2-aminoethyl)piperidine-4-carboxamide as a potential scaffold for development of VEGFR-2, ERK-2 and Abl-1 multikinase inhibitor
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18. Proposing high-affinity inhibitors from Glycyrrhiza glabra L. against SARS-CoV-2 infection: virtual screening and computational analysis
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19. Plasticity of the Binding Site of Renin: Optimized Selection of Protein Structures for Ensemble Docking
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20. Convergence of computer-aided drug discovery and artificial intelligence: Towards next-generation therapeutics
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23. Facet Selectivity of Ligands on Silver Nanoplates: Molecular Mechanics Study
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28. TS ‐Chemscore, a Target‐Specific Scoring Function, Significantly Improves the Performance of Scoring in Virtual Screening
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29. Computational representations of protein–ligand interfaces for structure-based virtual screening
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30. Scoring Functions for Protein–Ligand Interactions
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35. Protein Binding Pocket Optimization for Virtual High-Throughput Screening (vHTS) Drug Discovery
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36. How Well Does the Extended Linear Interaction Energy Method Perform in Accurate Binding Free Energy Calculations?
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37. Structure-based virtual screening in drug discovery
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38. Evaluation of 11 Scoring Functions Performance on Matrix Metalloproteinases
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39. GDockScore: a graph-based protein–protein docking scoring function
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41. No dance, no partner! A tale of receptor flexibility in docking and virtual screening
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42. Computational Perspectives into Plasmepsins Structure—Function Relationship: Implications to Inhibitors Design
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44. Identification of Potential Binders of Mtb Universal Stress Protein (Rv1636) Through an in silico Approach and Insights Into Compound Selection for Experimental Validation
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45. Comprehensive Evaluation of AlphaFold-Multimer, AlphaFold3 and ColabFold, and Scoring Functions in Predicting Protein-Peptide Complex Structures
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46. Virtual screening and zebrafish models in tandem, for drug discovery and development
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50. Computational Design of Ligand Binding Proteins
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53. Computer modeling of the complexes of Chlorin e6 with amphiphilic polymers
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55. Broad Spectrum Anti-Influenza Agents by Inhibiting Self-Association of Matrix Protein 1
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68. ViTScore: A Novel Three-Dimensional Vision Transformer Method for Accurate Prediction of Protein–Ligand Docking Poses
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