Abstract

Design and Application of an X-ray Screening Set for FBDD

Ian Wall, Computational Chemist, GSK

X-ray screening offers a way to identify extremely weak chemical starting points that potentially cannot be detected by other screening methods, along with structural information to direct their optimisation. This talk describes the design and creation of a screening set for this purpose, including considerations of compound solubility and efforts to select compound pools to reduce the need for subsequent deconvolution. The application of the set to drug discovery projects will be reported, summarising the performance of the set and comparing its ability to identify hits to other biophysical methods such as SPR and NMR.