We present a structured output prediction approach for classifying potential anti-cancer drugs. Our QSAR model takes as input a description of a molecule and predicts the activity...
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...
The drug classification scheme of the World Health Organization (WHO) [Anatomical Therapeutic Chemical (ATC)-code] connects chemical classification and therapeutic approach. It is...
Increased availability of large repositories of chemical compounds has created new challenges and opportunities for the application of data-mining and indexing techniques to probl...