Automatic selection of molecular descriptors using random forest: Application to drug discovery.

Gaspar Cano,José García Rodríguez,Alberto Garcia-Garcia,Horacio Pérez Sánchez,Jón Atli Benediktsson, Anil Thapa,Alastair Barr

Expert Syst. Appl.（2017）

引用 110|浏览19

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摘要

•Random Forest based approach to improve the selection of molecular descriptors.•Automatic features selection improves drug discovering methods accuracy.•Reduction of complexity and time requirements allows to explore larger datasets.

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关键词

Random forest,Drug discovery,Molecular descriptors,Computational chemistry

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