Design and analysis of a combinatorial library of HEPT analogues: Comparison of selection methodologies and inspection of the actually covered chemical space

Rosalia Pascual, Marta Mateu, Johann Gasteiger, José I. Borrell, Jordi Teixidó

Research output: Indexed journal article Articlepeer-review

14 Citations (Scopus)

Abstract

A large virtual library of 125 396 HEPT analogues, built by combining all fragments present in the published 180-compound HEPT family, has been studied in terms of diversity criteria and the goodness of the 11 available standard diversity selection methods analyzed. All the algorithms under study, except Cell-based Density, have rank above a random selection of compounds, with Optimum and Standard Deviation based Binning and Cell-based Fraction algorithms being the best choices. Furthermore, analysis of the actually tested compounds has been performed to compare the traditional drug discovery methodology versus a rational selection of combinatorial libraries approach.

Original languageEnglish
Pages (from-to)199-207
Number of pages9
JournalJournal of Chemical Information and Computer Sciences
Volume43
Issue number1
DOIs
Publication statusPublished - Jan 2003

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