Machine learning-assisted data filtering and QSAR models for prediction of chemical acute toxicity on rat and mouse

From local explanations to global understanding with explainable AI for trees

Scott Lundberg, Gabriel Erion, Hugh Chen et al. · Nature Machine Intelligence · 2020 · 8.9K citations · Full text

Computing, Computer Science, Data Science +16

Neural network ensembles

Lars Kai Hansen, Peter Salamon · IEEE Transactions on Pattern Analysis and Machine Intelligence · 1990 · 4.3K citations · Full text

Computing, Computer Science, Artificial Intelligence +14

Random Forest:  A Classification and Regression Tool for Compound Classification and QSAR Modeling

Vladimir Svetnik, Andy Liaw, Christopher Tong et al. · Journal of Chemical Information and Computer Sciences · 2003 · 3.6K citations

Computing, Medicinal Chemistry, Drug Discovery +16

Principles of QSAR models validation: internal and external

Paola Gramatica · QSAR & Combinatorial Science · 2007 · 2.2K citations · Full text

Pharmacy, Medicinal Chemistry, Drug Design +13

From mass to structure: an aromaticity index for high‐resolution mass data of natural organic matter

Boris Koch, Thorsten Dittmar · Rapid Communications in Mass Spectrometry · 2006 · 1.6K citations · Full text

Natural Sciences, Chemistry, Marine Biology +11