A nonlinear map of substituent constants for selecting test series and deriving structure-activity relationships. 1. Aromatic series.
A nonlinear mapping (NLM) analysis was performed on a set of 166 aromatic substituents described by six variables encoding hydrophobic (pi), steric (MR), and electronic effects (HBA, HBD, F, and R). 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 substituents to their pi, MR, HBA, HBD, F, and R values. The proposed approach provides a useful and easy tool for the selection of test series and for deriving structure-activity relationships.
Domine
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CTIS, Lyon, France.
Devillers
J
J
Chastrette
M
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D000409:Alanine / Q000737:chemistry / Q000494:pharmacology; D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology; D017076:Computer-Aided Design; D015195:Drug Design; D006838:Hydrocarbons / Q000737:chemistry* / Q000494:pharmacology; D008546:Melanoma, Experimental / Q000188:drug therapy; D051379:Mice; D013329:Structure-Activity Relationship
D000970:Antineoplastic Agents; D006838:Hydrocarbons; D000409:Alanine