High-throughput screening of chemicals as functional substitutes using structure-based classification models
Katherine A. Phillips, John F. Wambaugh, Chris Grulke, Kathie L. Dionisio, Kristin Isaacs · Green Chemistry · 2016
bioactivity screening assays. By applying QSURs, we were able to identify over 1600 candidate chemical alternatives. These QSURs can be rapidly applied to thousands of additional chemicals to generate HT functional use information for combination with complementary HT toxicity information for screening for greener chemical alternatives.