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- W2044333879 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. Proteins 2001;42:256–268. © 2000 Wiley-Liss, Inc." @default.
- W2044333879 created "2016-06-24" @default.
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- W2044333879 date "2000-01-01" @default.
- W2044333879 modified "2023-09-27" @default.
- W2044333879 title "Efficient electrostatic solvation model for protein-fragment docking" @default.
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- W2044333879 doi "https://doi.org/10.1002/1097-0134(20010201)42:2<256::aid-prot130>3.0.co;2-4" @default.
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