Structure–activity relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures
Grosjean H., Fieseler KK., Sanchez-Garcia R., Thompson W., Deane CM., von Delft F., Biggin PC.
Crystallographic SAR (xSAR) can be extracted from high-throughput crystallography data of crude reaction mixtures, retaining both binders and non-binders to recover missed hits and enable prospective virtual screening.