3D-QSAR studies of the quantitative structure activity relationship for phenylethylthiazolylthiourea of anti-HIV drug using random sampling analysis on molecular surface
Jian Tong · Journal of Atomic and Molecular Physics · 2014
RASMS(Random sampling analysis on molecular surface)was used to describe the quantitative structure activity relationship(QSAR)of anti human immunodeficiency virus(anti-HIV)drugs-61 phenylethylthiazolylthiourea (PETT) derivatives.A multiple linear regression(MLR)model was built.The estimation stability and generalization ability of the model were strictly analyzed by both internal and external validations.The correlation coefficient(Rcum)of the established model,Leave-one-out cross-validation correlation coefficient(QCV),predicted values versus experimental ones rm(test)of external samples were 0.919、0.856 and 0.848,respectively.The model had favorable estimation stability and good prediction capabilities.Satisfactory results showed that RASMS could preferably express information related to biological activity of phenylethylthiazolylthiourea derivatives.The model had favorable stability and good prediction capability,and RASMS had the prospect to study novel anti-HIV drugs.