PMID: 9538516Apr 16, 1998Paper

DIVSEL and COMPLIB--strategies for the design and comparison of combinatorial libraries using pharmacophoric descriptors

Journal of Chemical Information and Computer Sciences
S D PickettE James

Abstract

Screening synthetic combinatorial libraries may facilitate rapid drug lead discovery by substantially increasing the number of molecules tested. Drug discovery efficiency and productivity can be further improved by designing libraries to maximize their molecular diversity or by comparing them to existing collections of compounds and/or libraries to select those that complement the properties already well represented. In this paper we describe two strategies to aid in the design and comparison of combinatorial libraries. The methods employ multi-pharmacophore three-dimensional (3D) descriptors in combination with two recent proposals for dissimilarity-based compound selection and library comparison. This method allows the design to be performed in product space and library comparison to consider all pair-wise intermolecular contributions to the diversity.

References

Aug 2, 1996·Journal of Medicinal Chemistry·R D CramerA M Ferguson
Jun 6, 1997·Journal of Medicinal Chemistry·C J BurnsA Commerçon

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Citations

Feb 19, 2000·Current Opinion in Biotechnology·P Willett
Feb 19, 2000·Current Opinion in Biotechnology·A J Hopfinger, J S Duca
Jun 4, 1999·Drug Discovery Today·D GorseR Lahana
Dec 3, 1999·Journal of Computational Biology : a Journal of Computational Molecular Cell Biology·P Willett
Mar 7, 2017·Scientific Reports·Antoni OliverJosep L Rosselló
Feb 22, 2002·Journal of Chemical Information and Computer Sciences·Ovidiu Ivanciuc, Douglas J Klein
Mar 26, 2003·Journal of Chemical Information and Computer Sciences·Edmond AbrahamianRobert D Clark
Dec 5, 2008·Journal of Chemical Information and Modeling·Peter C FoxRobert D Clark
Nov 30, 2004·Journal of Medicinal Chemistry·Jeremy L JenkinsJohn W Davies
Dec 29, 2000·Journal of Chemical Information and Computer Sciences·B Pirard, S D Pickett
Jun 25, 2005·Journal of Medicinal Chemistry·Peter Willett
Apr 13, 2000·Journal of Chemical Information and Computer Sciences·S D PickettD E Clark
Jul 25, 2006·Journal of Chemical Information and Modeling·Sara H FitzgeraldH Mario Geysen
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·A R LeachA C Good
May 28, 2003·Journal of Chemical Information and Computer Sciences·Robert D ClarkFarhad Soltanshahi
May 28, 2003·Journal of Chemical Information and Computer Sciences·Wolfgang H B Sauer, Matthias K Schwarz
Jun 11, 1999·Journal of Chemical Information and Computer Sciences·M J McGregor, S M Muskal

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