QSAR Analysis of Anti-Toxoplasma Agents

Abstract

The QSAR models were developed using multiple linear regression (MLR) and partial least square (PLS) for 2, 4-diamino-8-deazafolate analogues generated comparable models with good predictive ability and all other statistical values, r, r2, r2 cv, r2 (test set) F and s values were 0.94, 0.88, 0.86, 0.84, 58.70 and 0.13 respectively for MLR and r2 cv, r2 (test set) and statistical significance values were 0.87, 0.84 and 0.99 respectively for PLS, were satisfactory. The analysis indicate the role of first atom E-state, number of H-bond doners and VAMP mean polarizability in determining the activity of 2, 4-diamino-8-deazafolate analogues as potent antitoxoplasmal agents.