Additional file 1 of ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning

Additional file 1: Table S1. The detailed descriptions of the final dataset containing 1098 BCRP inhibitors and 1701 BCRP non-inhibitors. Table S2. The searching space of the Bayesian optimization and the optimal hyper-parameters determined by the Bayesian optimization for all the studied models; Table S3. The detailed descriptions of the 65 representative descriptors chosen by rfSA; Table S4. The detailed descriptions of the 79 representative fingerprints chosen by rfSA; Table S5. The detailed descriptions of the misclassified molecules given by the SVM mode1.