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.

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.

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