Large-Scale QSAR in Target Prediction and Phenotypic HTS Assessment

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