Large Scale QSAR in Target Prediction and Phenotypic HTS Assessment
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.
Molecular informatics