title: Design and analysis of a combinatorial library of HEPT analogues: comparison of selection methodologies and inspection of the actually covered chemical space.
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.
authors.affiliation: Grup d'Enginyeria Molecular, Institut Químic de Sarrià (IQS), Universitat Ramon Llull, Via Augusta 390, E-08017-Barcelona, Spain.
authors.forename: Rosalia
authors.initials: R
authors.lastname: Pascual
authors.forename: Marta
authors.initials: M
authors.lastname: Mateu
authors.forename: Johann
authors.initials: J
authors.lastname: Gasteiger
authors.forename: José I
authors.initials: JI
authors.lastname: Borrell
authors.forename: Jordi
authors.initials: J
authors.lastname: Teixidó