PMID: 9177003May 1, 1997Paper

Similarity measures for rational set selection and analysis of combinatorial libraries: the Diverse Property-Derived (DPD) approach

Journal of Chemical Information and Computer Sciences
R A LewisI M McLay

Abstract

The generation of new chemical leads for biological targets is a very challenging task for researchers in the pharmaceutical industry. The design of representative screening sets and combinatorial libraries is central to achieving this objective. In this paper, we describe a novel molecular descriptor, the Diverse Property-Derived (DPD) code, that contains information about key molecular and physicochemical properties of a molecule. The utility of this descriptor is explored through its application for the selection of a maximally diverse representative screening set, through the selection of secondary screening sets to obtain more information concerning the structure-activity relationships (SAR) of a particular target receptor, and through the profiling of combinatorial libraries. The usefulness of physicochemical/molecular property descriptors, such as the DPD code, is discussed critically.

References

Oct 1, 1995·Journal of Computer-aided Molecular Design·N E ShemetulskisC Humblet

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Citations

Feb 19, 2000·Current Opinion in Biotechnology·A J Hopfinger, J S Duca
Sep 13, 2001·Journal of Molecular Graphics & Modelling·V S Lobanov, D K Agrafiotis
Feb 13, 2001·Drug Discovery Today·C A. Lepre
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May 10, 2020·Journal of Molecular Modeling·Clement AgoniMahmoud E Soliman
May 15, 2001·Journal of Combinatorial Chemistry·Y C Martin
Dec 3, 2013·Journal of Chemical Information and Modeling·Alexios KoutsoukasAndreas Bender
May 8, 2014·Journal of Chemical Information and Modeling·Abraham Yosipof, Hanoch Senderowitz
Mar 4, 2005·Journal of Medicinal Chemistry·Richard A Lewis
Mar 28, 2006·Journal of Chemical Information and Modeling·Chidochangu P MpamhangaPeter Willett
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Mar 30, 2001·Journal of Chemical Information and Computer Sciences·J Bajorath
Feb 8, 2000·Journal of Chemical Information and Computer Sciences·M J McGregor, S M Muskal
Oct 25, 2000·Journal of Chemical Information and Computer Sciences·S L TaravirasD Cabrol-Bass
Oct 25, 2000·Journal of Chemical Information and Computer Sciences·A R LeachA C Good
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Jun 1, 2005·Journal of Chemical Information and Modeling·Céline Le Bailly de TilleghemBernadette Govaerts
Aug 28, 1998·Journal of Medicinal Chemistry·A AjayM A Murcko

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