title: Fuzzy matched pairs: a means to determine the pharmacophore impact on molecular interaction.
abstract: Within this work, a methodological extension of the matched molecular pair analysis is presented. The method is based on a pharmacophore retyping of the molecular graph and a consecutive matched molecular pair analysis. The features of the new methodology are exemplified using a large data set on CYP inhibition. We show that Fuzzy Matched Pairs can be used to extract activity and selectivity determining pharmacophoric features. Based on the fuzzy pharmacophore description, the method clusters molecular transfers and offers new opportunities for the combination of data from different sources, namely public and industry datasets.
authors.affiliation: Department of Lead Identification and Optimization Support, Boehringer-Ingelheim Pharma GmbH & Co. KG , Birkendorferstrasse 65, 88397 Biberach an der Riss, Germany.
authors.forename: Tim
authors.initials: T
authors.lastname: Geppert
authors.forename: Bernd
authors.initials: B
authors.lastname: Beck
mesh_terms: D000465:Algorithms; D055808:Drug Discovery; D017143:Fuzzy Logic