Ligand binding affinity prediction by linear interaction energy methods
- 1 January 1998
- journal article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 12 (1) , 27-35
- https://doi.org/10.1023/a:1007930623000
Abstract
A recent method for estimating ligand binding affinities is extended. This method employs averages of interaction potential energy terms from molecular dynamics simulations or other thermal...Keywords
This publication has 27 references indexed in Scilit:
- For Guldberg and Waage, with love and cratic entropyProteins-Structure Function and Bioinformatics, 1996
- Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulationsProtein Engineering, Design and Selection, 1995
- Effect of Conformational Flexibility and Solvation on Receptor-Ligand Binding Free EnergiesBiochemistry, 1994
- The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structureJournal of Computer-Aided Molecular Design, 1994
- Entropy in biological binding processes: Estimation of translational entropy lossProteins-Structure Function and Bioinformatics, 1994
- A new method for predicting binding affinity in computer-aided drug designProtein Engineering, Design and Selection, 1994
- On the attribution of binding energy in antigen-antibody complexes McPC 603, D1.3, and HyHEL-5Biochemistry, 1989
- The price of lost freedom: entropy of bimolecular complex formationProtein Engineering, Design and Selection, 1989
- A method for fast energy estimation and visualization of protein-ligand interactionJournal of Computer-Aided Molecular Design, 1987
- Structure-activity relationships in engineered proteins: analysis of use of binding energy by linear free energy relationshipsBiochemistry, 1987