Quantitative structure-affinity relationship of 5-HT_1A receptor ligands by the classification tree method

Abstract

The influence of molecular structure of 346 ligands on their affinity for 5-HT_1A receptors was investigated. It was shown that the effectiveness of the proposed novel approach for interpretation of decision tree models compared favourably with the PLS method. In the context of the proposed approach, molecular fragments and their values of the relative influence on the affinity for 5-HT_1A receptors were defined.

Keywords:

• classification tree
• serotonin 5-HT_1A receptors
• arylpyperazines
• PLS