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

doi:10.1021/ci0255681

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

Department of Organic and Pharmaceutical Chemistry

Research output: Indexed journal article › Article › peer-review

13 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 language	English
Pages (from-to)	199-207
Number of pages	9
Journal	Journal of Chemical Information and Computer Sciences
Volume	43
Issue number	1
DOIs	https://doi.org/10.1021/ci0255681
Publication status	Published - Jan 2003

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10.1021/ci0255681

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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.",

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Design and analysis of a combinatorial library of HEPT analogues: Comparison of selection methodologies and inspection of the actually covered chemical space. / Pascual, Rosalia; Mateu, Marta; Gasteiger, Johann et al.
In: Journal of Chemical Information and Computer Sciences, Vol. 43, No. 1, 01.2003, p. 199-207.

Research output: Indexed journal article › Article › peer-review

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

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