DIVSEL and COMPLIB - Strategies for the Design and Comparison of Combinatorial Libraries using Pharmacophoric Descriptors
- 30 January 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 38 (2) , 144-150
- https://doi.org/10.1021/ci970060x
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.Keywords
This publication has 10 references indexed in Scilit:
- Experimental Designs for Selecting Molecules from Large Chemical DatabasesJournal of Chemical Information and Computer Sciences, 1997
- Novel Conformationally Extended Naphthalene-Based Inhibitors of FarnesyltransferaseJournal of Medicinal Chemistry, 1997
- Rapid Quantification of Molecular Diversity for Selective Database AcquisitionJournal of Chemical Information and Computer Sciences, 1997
- Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)Journal of Chemical Information and Computer Sciences, 1996
- Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single “Topomeric” ConformersJournal of Medicinal Chemistry, 1996
- Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound SelectionJournal of Chemical Information and Computer Sciences, 1996
- Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future DirectionsJournal of Medicinal Chemistry, 1994
- Description of several chemical structure file formats used by computer programs developed at Molecular Design LimitedJournal of Chemical Information and Computer Sciences, 1992
- SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesJournal of Chemical Information and Computer Sciences, 1988
- 2,8-Dimethyl-4-(carboxymethyl)-6-(aminomethyl)phenoxathiin S-dioxide: an organic substitute for the .beta.-turn in peptides?Journal of the American Chemical Society, 1986