Assessment of Quantitative Structure-Anticonvulsive Activity Relationships in a Series of Derivatives of 1,2,3-Triazole(1H), 1,2,4-Triazole(4H), 1,3,4-Oxadiazole(1H), and 1,3,4-Thiadiazole(1H)

A QSAR analysis of the anticonvulsive activity of derivatives of five-membered di(tri)azaheterocyclic compounds is presented. Admeworks Model Builder (version 7) was run on Scigress (Fujitsu, Fukuoka, Japan) to calculate 576 descriptors. Regression analysis was performed in which the dependent variable was anticonvulsive activity and the independent variables were the calculated descriptors. This yielded a QSAR model whose accuracy, reliability, and prognostic accuracy were confirmed by statistical tests. Anticonvulsive activity of these substances was found to depend on 3D descriptors - PCHGNH and PCHGNS - and 2D autocorrelational descriptors - GATS7v, GATS3e, and MARS3m.