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Computation of Binding Energies Including Their Enthalpy and Entropy Components for Protein–Ligand Complexes Using Support Vector Machines
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Outgoing claims: the papers this work cites, builds on, or argues with.
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The Thermodynamics of Protein–Ligand Interaction and Solvation: Insights for Ligand Design
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Drug design by machine learning: support vector machines for pharmaceutical data analysis
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Support vector machines for predicting rRNA-, RNA-, and DNA-binding proteins from amino acid sequence
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Extreme Entropy–Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease
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An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein−Ligand Complexes
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PHOENIX: A Scoring Function for Affinity Prediction Derived Using High-Resolution Crystal Structures and Calorimetry Measurements
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Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction Energy, Effective Ligand Size, and Empirical Pair Potentials for Prediction of Protein–Ligand Binding Geometry and Free Energy
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A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing
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Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation
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Support Vector Regression Scoring of Receptor–Ligand Complexes for Rank-Ordering and Virtual Screening of Chemical Libraries
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Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions
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Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
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Entropy−Enthalpy Compensation in Solvation and Ligand Binding Revisited
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Comparative Evaluation of 11 Scoring Functions for Molecular Docking
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The PDBbind Database: Methodologies and Updates
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Further development and validation of empirical scoring functions for structure-based binding affinity prediction
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Announcing the worldwide Protein Data Bank
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Entropy–enthalpy compensation and anticompensation: solvation and ligand binding
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A New Method to Estimate Ligand-Receptor Energetics
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Predicting CNS Permeability of Drug Molecules: Comparison of Neural Network and Support Vector Machine Algorithms
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Advances in Kernel Methods
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods
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