Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
A dual fingerprint-based metric for the design of focused compound libraries and analogs
Autore:
Xue, L; Godden, JW; Stahura, FL; Bajorath, J;
Indirizzi:
New Chem Entities, Comp Aided Drug Discovery, Bothell, WA 98011 USA New Chem Entities Bothell WA USA 98011 g Discovery, Bothell, WA 98011 USA Univ Washington, Dept Biol Struct, Seattle, WA 98195 USA Univ Washington Seattle WA USA 98195 t Biol Struct, Seattle, WA 98195 USA
Titolo Testata:
JOURNAL OF MOLECULAR MODELING
fascicolo: 5, volume: 7, anno: 2001,
pagine: 125 - 131
SICI:
1610-2940(2001)7:5<125:ADFMFT>2.0.ZU;2-I
Fonte:
ISI
Lingua:
ENG
Soggetto:
DRUG DISCOVERY; COMBINATORIAL LIBRARIES; CHEMICAL LIBRARIES; SMALL-MOLECULE; DIVERSITY; CHEMISTRY; INHIBITORS; DATABASES; DESCRIPTORS; IDENTIFICATION;
Keywords:
chemical diversity; diversity metric; focused libraries; molecular fingerprints; library design;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Physical, Chemical & Earth Sciences
Citazioni:
54
Recensione:
Indirizzi per estratti:
Indirizzo: Bajorath, J New Chem Entities, Comp Aided Drug Discovery, 18804 N Creek Pkwy, Bothell,WA 98011 USA New Chem Entities 18804 N Creek Pkwy Bothell WA USA 98011 USA
Citazione:
L. Xue et al., "A dual fingerprint-based metric for the design of focused compound libraries and analogs", J MOL MODEL, 7(5), 2001, pp. 125-131

Abstract

A computational metric is introduced for the design of combinatorial libraries focused on small molecules with specific activity (e.g., enzyme inhibitors). The method follows a product-based design strategy and uses combinations of two binary molecular fingerprints to create chemical diversity around selected compounds and/or core structures. In the first step, compounds are sampled that are distinct from template molecules but likely to share similar biological activity. In the second step, designed compounds are accepted if they are not too similar to each other, as assessed by calculation of fingerprint overlap. Thus, it is possible to balance molecular "similarity" and "diversity" and control the degree of chemical diversity created inthe vicinity of selected template molecules. In essence, the method aims to generate diverse arrays of compounds with a high probability of having activity similar to starting molecule(s) and is therefore well suited for thedesign of target-focused libraries or series of analogs. As an example, the method is applied to focus libraries on known protein kinase inhibitors.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 09/04/20 alle ore 19:43:28