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The article discusses a Quantitative Structure-Activity Relationship study (QSAR) on chemical compound Indolizines and external tests on it using clusters of similar molecules. Particular focus is given to leave-one-out procedure used for a set of indolizines. Also included are molecular docking analysis, binding energy of ligands and hypermolecule comprising.

Derivatives of (1-methylpiperidin-4-yl) propanoate, with similar biological characteristics, have been reported for patients with Alzheimer disease [1,2]. QSAR study was performed on a set of 40 (1-methylpiperidin-4- yl) propanoate derivatives, downloaded from the PubChem database and aligned over a hypermolecule that mimics the investigated correlational space. The best models describing log P of these (1-methylpiperidin-4-yl) propanoate derivatives were validated by leave-one-out procedure [3] and best predicted within similarity clusters. [ABSTRACT FROM AUTHOR]

A set of 40 resveratrol derivatives, downloaded from the PubChem database, was submitted to a QSAR study, following Diudea's algorithm, involving the hypermolecule concept, in a procedure similar to that of the „alignment“ of drug molecules to the biological receptors. The best models describing log P of this set of resveratrols were validated by the leave-one-out procedure, in the external test set and in a new version of prediction by using clusters of similar molecules. The structures have been optimized at HF 6-31G(d,p) level of theory. Topological indices have been computed by TOPOCLUJ software. [ABSTRACT FROM AUTHOR]