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Robust Scoring Functions for Protein–Ligand Interactions with Quantum Chemical Charge Models
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach
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A semiempirical free energy force field with charge‐based desolvation
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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
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Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures
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Comparative Evaluation of 11 Scoring Functions for Molecular Docking
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The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures
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The PDBbind Database: Methodologies and Updates
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Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein−Ligand Complexes
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DrugScore CSD Knowledge-Based Scoring Function Derived from Small Molecule Crystal Data with Superior Recognition Rate of Near-Native Ligand Poses and Better Affinity Prediction
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Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
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Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
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An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations
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Electrostatic effects in proteins: comparison of dielectric and charge models
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Calculation of Protein-Ligand Binding Affinities
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An interaction-motif-based scoring function for protein-ligand docking
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