Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries:  The Diverse Property-Derived (DPD) Approach

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 descript...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 1997-05, Vol.37 (3), p.599-614
Main Authors: Lewis, Richard A, Mason, Jonathan S, McLay, Iain M
Format: Article
Language:English
Subjects:
Biological activity
Chemical Phenomena
Chemical structures
Chemistry, Physical
Computerized information storage and retrieval
Databases, Factual
Drug Design
Drug Evaluation, Preclinical - methods
Evaluation Studies as Topic
Software
Software Design
Structure-Activity Relationship
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Summary: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.
ISSN:0095-2338
1549-960X
1520-5142
DOI:10.1021/ci960471y