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Random sampling analysis on the molecular surface (RASMS) is used to describe the chemical structures of 35 HEPT derivatives as anti-HIV drugs. Here a quantitative structure activity relationship (QSAR) model is built by multiple linear regression (MLR). The estimation stability and prediction ability of the model are strictly analyzed by both internal and external validations. The correlation coefficients of the established MLR model, leave-one-out (LOO) crossvalidation, and predicted valuesdoi:10.15372/jsc20150506 fatcat:rsqsoqsltnhavmthgkhuqrxrge