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.