Data-Driven Derivation of an Informer Compound Set for Improved Selection of Active Compounds in Hig

Data-Driven Derivation of an Informer Compound Set for Improved Selection of Active Compounds in High-Throughput Screening

Shardul Paricharak, Andriaan P. IJzerman, Jeremy L. Jenkins, Andreas Bender, Florian Nigsch

Intro

RF加上HTS-FP通常比基于其他descriptors的机器学习方法好。

Methods

对于每一个compound，如果至少在一个assay上active，那么就是active；否则inactive。

Appendix

HTS-FP是不是就是FP？