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Estimating protein–ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation
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Outgoing claims: the papers this work cites, builds on, or argues with.
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An automatic three-dimensional finite element mesh generation system for the Poisson-Boltzmann equation
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Exact and efficient analytical calculation of the accessible surface areas and their gradients for macromolecules
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On the transferability of atomic solvation parameters: Ab initio structural prediction of cyclic heptapeptides in DMSO
inferredcites →https://doi.org/10.1002/jcc.540100804openalex-snapshot
Validation of the general purpose tripos 5.2 force field
inferredcites →https://doi.org/10.1002/jps.2600840120openalex-snapshot
Atom/Fragment Contribution Method for Estimating Octanol–Water Partition Coefficients
inferredcites →https://doi.org/10.1002/pro.5560010204openalex-snapshot
Atomic solvation parameters applied to molecular dynamics of proteins in solution
inferredcites →https://doi.org/10.1002/pro.5560041206openalex-snapshot
Comparison of atomic solvation parametric sets: Applicability and limitations in protein folding and binding
inferredcites →https://doi.org/10.1002/prot.10241openalex-snapshot
Stability scale and atomic solvation parameters extracted from 1023 mutation experiments
inferredcites →https://doi.org/10.1002/qsar.19960150506openalex-snapshot
Calculation Procedures for Molecular Lipophilicity: a Comparative Study
inferredcites →https://doi.org/10.1007/bf00124387openalex-snapshot
The computer program LUDI: A new method for the de novo design of enzyme inhibitors
inferredcites →https://doi.org/10.1007/bf00126743openalex-snapshot
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
inferredcites →https://doi.org/10.1007/bf00135313openalex-snapshot
HINT: A new method of empirical hydrophobic field calculation for CoMFA
inferredcites →https://doi.org/10.1007/s008940050096openalex-snapshot
SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex
inferredcites →https://doi.org/10.1007/s008940050118openalex-snapshot
Calculating Partition Coefficients of Peptides by the Addition Method
inferredcites →https://doi.org/10.1016/s0223-5234(00)00167-7openalex-snapshot
Hydrophobicity: is LogPo/w more than the sum of its parts?
inferredcites →https://doi.org/10.1021/ci034007mopenalex-snapshot
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas
inferredcites →https://doi.org/10.1021/ci960169popenalex-snapshot
A New Atom-Additive Method for Calculating Partition Coefficients
inferredcites →https://doi.org/10.1021/ja00172a038openalex-snapshot
Semianalytical treatment of solvation for molecular mechanics and dynamics
inferredcites →https://doi.org/10.1021/jm0203783openalex-snapshot
Comparative Evaluation of 11 Scoring Functions for Molecular Docking
inferredcites →https://doi.org/10.1021/jp0102318openalex-snapshot
Solvation Model Based on Weighted Solvent Accessible Surface Area
inferredcites →https://doi.org/10.1021/jp020100mopenalex-snapshot
Molecular Dynamics of Water at the Protein−Solvent Interface
inferredcites →https://doi.org/10.1021/jp025595uopenalex-snapshot
Empirical Aqueous Solvation Models Based on Accessible Surface Areas with Implicit Electrostatics
inferredcites →https://doi.org/10.1021/jp961992ropenalex-snapshot
The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii
inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
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:1008763405023openalex-snapshot
Calculating partition coefficient by atom-additive method
inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
inferredcites →https://doi.org/10.1038/319199a0openalex-snapshot
Solvation energy in protein folding and binding
inferredcites →https://doi.org/10.1051/jcp:1999176openalex-snapshot
Computing partition coefficients for small organic molecules in the octanol/water system
inferredcites →https://doi.org/10.1073/pnas.84.10.3086openalex-snapshot
Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides.
inferredcites →https://doi.org/10.1093/bioinformatics/btg243openalex-snapshot
Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein–ligand complexes
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Esters of L-Dopa: Structure-hydrolysis Relationships and Ability to Induce Circling Behaviour in an Experimental Model of Hemiparkinsonism
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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