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Receptor-based prediction of binding affinities.

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Oprea, Tudor I.; Marshall, Garland R

Editorial: Perspect. Drug Discovery Des., 9-11, p.35-61, 1998.

Rezumat:

A review with 76 refs. is given on methods that use the receptor’s 3-dimensional structure to derive the scoring function for predicting binding affinities including general comments on scoring functions, the LUDI scoring function, the Wallqvist scoring function, the Verkhivker scoring function, VALIDATE, the Jain scoring function, the HTS approach, and prospects of scoring functions. Enzymes as examples are given.

Cuvinte cheie: Conformation (ligand), Conformation (protein), Molecular association, QSAR (structure-activity relationship), Receptor-binding, Scoring functions