Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features
Alexander Tropsha, Alexander Sedykh, Yen Low, Denis Fourches · Carolina Digital Repository (University of North Carolina at Chapel Hill) · 2019
Individual structural alerts often fail to accurately predict chemical toxicity as they tend to overlook the moderating effects of other co-occurring alerts. Features are said to have statistical interaction effects when one changes or modulates the effect of another on the target property. Here we introduce Chemistry-Wide Association Study (CWAS; by analogy with GWAS in genomics) to systematically elicit the individual and interaction effects of chemical features on the target property.