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Titolo:
Strategies for subset selection of parts of an in-house chemical library
Autore:
Andersson, PM; Sjostrom, M; Wold, S; Lundstedt, T;
Indirizzi:
Umea Univ, Dept Chem, Chemometr Res Grp, SE-90187 Umea, Sweden Umea Univ Umea Sweden SE-90187 Chemometr Res Grp, SE-90187 Umea, Sweden Melacure Therapeut AB, SE-75643 Uppsala, Sweden Melacure Therapeut AB Uppsala Sweden SE-75643 , SE-75643 Uppsala, Sweden Uppsala Univ, BMC, Dept Organ Pharmaceut Chem, SE-75123 Uppsala, Sweden Uppsala Univ Uppsala Sweden SE-75123 ceut Chem, SE-75123 Uppsala, Sweden
Titolo Testata:
JOURNAL OF CHEMOMETRICS
fascicolo: 4, volume: 15, anno: 2001,
pagine: 353 - 369
SICI:
0886-9383(200105)15:4<353:SFSSOP>2.0.ZU;2-S
Fonte:
ISI
Lingua:
ENG
Soggetto:
D-OPTIMAL DESIGNS; COMBINATORIAL CHEMISTRY; MOLECULAR DESCRIPTORS; COMPREHENSIVE SURVEY; MULTIVARIATE DESIGN; STRUCTURE DATABASES; CLUSTER-ANALYSIS; DRUG DISCOVERY; QSAR; VALIDATION;
Keywords:
selection; chemical libraries; D-optimal; cell-based design; statistical molecular design;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
42
Recensione:
Indirizzi per estratti:
Indirizzo: Andersson, PM Umea Univ, Dept Chem, Chemometr Res Grp, SE-90187 Umea, Sweden Umea Univ Umea Sweden SE-90187 Grp, SE-90187 Umea, Sweden
Citazione:
P.M. Andersson et al., "Strategies for subset selection of parts of an in-house chemical library", J CHEMOMETR, 15(4), 2001, pp. 353-369

Abstract

When a company decides to perform biological testing of their 'in-house' library, i.e. compounds which have been synthesized or purchased over the years, it is usually not feasible or desirable to test all of them using e.g.high-throughput screening (HTS). The limitation is the usually high numberof compounds to test (10(4)-10(6)) leading to practical limitations and high costs in terms of both material costs and disposal considerations, Therefore it is often desirable to make a selection of which compounds to include in the biological testing. A challenge is how to make this selection in order to cover the structural space of the in-house library as well as possible. Here we present and discuss different selection strategies based mainly on statistical molecular design (SMD). These methods require different prior information about the compounds under investigation, e.g. characterization of the chemical structure, affinity/biological activity data or neitherof these. Which method to be used is largely problem-dependent, i.e. the composition and origin of the library, and hence the structural space, are of great importance. Chemical and biological knowledge about the system under investigation should as far as possible be considered when making the final decision on which method to apply. Copyright (C) 2001 John Wiley & Sons,Ltd.

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Documento generato il 26/01/20 alle ore 10:54:34