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Titolo:
SLATE: A method for the superposition of flexible ligands
Autore:
Mills, JEJ; de Esch, IJP; Perkins, TDJ; Dean, PM;
Indirizzi:
Univ Cambridge, Dept Pharmacol, Drug Design Grp, Cambridge CB2 1QJ, England Univ Cambridge Cambridge England CB2 1QJ Grp, Cambridge CB2 1QJ, England
Titolo Testata:
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
fascicolo: 1, volume: 15, anno: 2001,
pagine: 81 - 96
SICI:
0920-654X(200101)15:1<81:SAMFTS>2.0.ZU;2-4
Fonte:
ISI
Lingua:
ENG
Soggetto:
H-3 RECEPTOR ANTAGONISTS; DISSIMILAR MOLECULES; DESIGN; POTENT; PROTEINS; BINDING; SYSTEM; FIELD; SITE;
Keywords:
drug design; flexible ligands; ligand-receptor interaction; receptor model; superposition;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
43
Recensione:
Indirizzi per estratti:
Indirizzo: Mills, JEJ Pfizer Ltd, Cent Res, MISD IPC 557, Sandwich CT13 9NJ, Kent, England Pfizer Ltd Sandwich Kent England CT13 9NJ 3 9NJ, Kent, England
Citazione:
J.E.J. Mills et al., "SLATE: A method for the superposition of flexible ligands", J COMPUT A, 15(1), 2001, pp. 81-96

Abstract

A novel program for the superposition of flexible molecules, slate, is presented. It uses simulated annealing to minimise the difference between the distance matrices calculated from the hydrogen-bonding and aromatic-ring properties of two ligands. A method for generating a molecular stack using multiple pairwise matches is illustrated. These stacks are used by the program doh to predict the relative positions of receptor atoms that could form hydrogen bonds to two or more ligands in the dataset. The methodology has been applied to ligands binding to dihydrofolate reductase, thermolysin, H-3 histamine receptors, alpha (2) adrenoceptors and 5-HT1D receptors. When there are sufficient numbers and diversity of molecules in the dataset, the prediction of receptor-atom positions is applicable to compound design.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 31/03/20 alle ore 16:30:07