Use of the Computer Automated Structure Evaluation program in determining quantitative structure-activity relationships within hallucinogenic phenylalkylamines.

The Computer Automated Structure Evaluation (CASE) program has been successfully used to generate automatically and identify molecular fragments relevant to the hallucinogenic activity expressed by some phenylalkylamines. Utilizing these major fragments, Quantitative Structure-Activity Relationship (QSAR) calculations were carried out to obtain an equation which was used for predictions of potencies. Correlations of these major activating/inactivating fragments with the biological activity of the compounds, as well as predictive capabilities of the CASE program, are discussed.