Background: Activities of drug molecules can be predicted by QSAR (quantitative structure activity relationship) models, which overcomes the disadvantages of high cost and long cy...
Guo-Zheng Li, Hao-Hua Meng, Mary Qu Yang, Jack Y. ...
We present a new machine learning approach for 3D-QSAR, the task of predicting binding affinities of molecules to target proteins based on 3D structure. Our approach predicts bind...
Multiple-instance problems arise from the situations where training class labels are attached to sets of samples (named bags), instead of individual samples within each bag (called...