Large‐Scale QSAR in Target Prediction and Phenotypic HTS Assessment
Jeremy L. Jenkins · Molecular Informatics · 2012
The advent of in silico compound target prediction offers a potential paradigm shift in how large compound collections are understood and used strategically in high-throughput screens (HTS). Specifically, phenotypic HTS hits may be annotated both with known targets and predicted targets using large-scale QSAR models, enabling a more sophisticated hit assessment. Efforts in massive bioactivity data integration and standardization is empowering such compound-target annotations. These approaches differ fundamentally from the traditional role of QSAR in lead optimization and binding affinity predictions to global, probabilistic target predictions for thousands of human proteins.