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 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.
Lewis
R A
RA
Dagenham Research Centre, Rhone-Poulenc Rorer, Essex.
Mason
J S
JS
McLay
I M
IM
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D005069:Evaluation Studies as Topic; D012984:Software; D012985:Software Design; D013329:Structure-Activity Relationship