This package allows to perform Multiple Linear Regression Model Population Analysis. It contains quickly deleting non-information and random selecting descriptors from the clustered descriptors and generating 2D-QSAR models, based on Monte Carlo Sampling technique and stepwise MLR. As a result a pool of models can be developed for modeling and prediction. Meanwhile, the predictive ability and robustness of the developed models will be illustrated using the following validation techniques: leave-one-out (LOO) cross-validation procedures, leave-group-out (LGO) cross-validation procedures, squared correlation coefficient of test set and validation through an external test set.
Meihong Xie, Xiaoyun Zhang
H. D. Li, Y. Z. Liang, Q. S. Xu, D. S. Cao, J. Chemomet. 2010, 24, 418-423.
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