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The three-dimensional quantitative structure-activity relationship (3D-QSAR) has been studied on 90 hallucinogenic phenylalkylamines by the comparative molecular field analysis (CoMFA). Two conformations were compared during the modeling. Conformation I referred to the amino group close to ring position 6 and conformation II related to the amino group trans(More)
3D-QSAR and molecular docking analysis were performed to explore the interaction of estrogen receptors (ERalpha and ERbeta) with a series of 3-arylquinazolinethione derivatives. Using the conformations of these compounds revealed by molecular docking, CoMFA analysis resulted in the first quantitative structure-activity relationship (QSAR) and first(More)
Quantitative structure-activity relationship (QSAR) studies based on a data set of 88 phenylalkylamines has been implemented. These chemicals used are among the most widely abused hallucinogens especially for young people. Because of the difficulty of assaying hallucinogenic activities, it is particularly important to develop predictive models. In this(More)
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