PT  - JOURNAL ARTICLE
AU  - Lapinsh, Maris
AU  - Prusis, Peteris
AU  - Lundstedt, Torbjörn
AU  - Wikberg, Jarl E. S.
TI  - Proteochemometrics Modeling of the Interaction of Amine G-Protein Coupled Receptors with a Diverse Set of Ligands
AID  - 10.1124/mol.61.6.1465
DP  - 2002 Jun 01
TA  - Molecular Pharmacology
PG  - 1465--1475
VI  - 61
IP  - 6
4099  - http://molpharm.aspetjournals.org/content/61/6/1465.short
4100  - http://molpharm.aspetjournals.org/content/61/6/1465.full
SO  - Mol Pharmacol2002 Jun 01; 61
AB  - 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.