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Abstract

A method is presented for the fast evaluation of the binding energy of a protein-small molecule complex with electrostatic solvation. It makes use of a fast preprocessing step based on the assumption that the main contribution to electrostatic desolvation upon ligand binding originates from the displacement of the first shell of water molecules. For a rigid protein, the precomputation of the energy contributions on a set of grids allows the estimation of the energy in solution of about 300 protein-fragment binding modes per second on a personal computer. The docking procedure is applied to five rigid binding sites whose size ranges from 17 residues to a whole protein of 107 amino acids. Using a library of 70 mainly rigid molecules, known micromolar inhibitors or close analogs are docked and prioritized correctly. The docking based rank-ordering of the library requires about 5 h and is proposed as a complementary approach to structure-activity relationships by nuclear magnetic resonance.

Year of Publication
2001
Journal
Proteins: Structure, Function, and Bioinformatics
Volume
42
Issue
2
Number of Pages
256-268
Date Published
2001 Feb 1
Type of Article
Research Article
ISSN Number
0887-3585
DOI
DOI: 10.1002/1097-0134(20010201)42:2<256::AID-PROT130>3.0.CO;2-4
Alternate Journal
Proteins
PMID
11119650
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