title: A nonlinear map of substituent constants for selecting test series and deriving structure-activity relationships. 2. Aliphatic series.
abstract: A nonlinear mapping (NLM) analysis was performed on a set of 103 aliphatic substituents described by five variables encoding hydrophobic (Fr), steric (MR), and electronic effects (HBA, HBD, and F). NLM allowed to easily summarize the main information contained in the original data table. By means of collections of graphs, it was possible to relate the structure of the aliphatic substituents to their Fr, MR, HBA, HBD, and F values. The proposed approach provides a useful and easy tool for the selection of test series and for deriving structure-activity relationships.
authors.affiliation: CTIS, Lyon, France.
authors.forename: D
authors.initials: D
authors.lastname: Domine
authors.forename: J
authors.initials: J
authors.lastname: Devillers
authors.forename: M
authors.initials: M
authors.lastname: Chastrette
mesh_terms: D000935:Antifungal Agents / Q000737:chemistry / Q000494:pharmacology; D017076:Computer-Aided Design; D015195:Drug Design; D006838:Hydrocarbons / Q000737:chemistry* / Q000494:pharmacology; D003904:Mitosporic Fungi / Q000187:drug effects; D011760:Pyrrolidinones / Q000737:chemistry / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D000935:Antifungal Agents; D006838:Hydrocarbons; D011760:Pyrrolidinones