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Vol. 61, Issue 6, 1465-1475, June 2002

Proteochemometrics Modeling of the Interaction of Amine G-Protein Coupled Receptors with a Diverse Set of Ligands

Maris Lapinsh, Peteris Prusis, Torbjörn Lundstedt, and Jarl E. S. Wikberg

Departments of Pharmaceutical Biosciences (M.L., P.P., J.E.S.W.) and Pharmaceutical Chemistry (T.L.), Uppsala University, Uppsala, Sweden; and Melacure Therapeutics AB, Uppsala Science Park, Uppsala, Sweden (T.L.)

We have evaluated the proteochemometrics approach in the analysis of the interactions of a diverse set or organic ligands with subtypes of serotonin, dopamine, histamine, and adrenergic receptors. As used herein, proteochemometrics exploits affinity data for series of organic amines binding to wild-type amine G protein-coupled receptors, correlating it to descriptions and cross-description derived from the primary amino acid sequences of the receptors and the computed structures of the organic compounds. We show that after appropriate data preprocessing, statistically valid models that have good external predictive ability can be created. Evaluation of the models gave important quantitative insight into the mode of interactions of the amine G protein-coupled receptors with their ligands.

Copyright © 2002 by The American Society for Pharmacology and Experimental Therapeutics


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Copyright © 2002 by the American Society for Pharmacology and Experimental Therapeutics