I present the extension of our solvent mapping program Atlas to fragment-based drug design. Based on the FFT-based method FTMap, Atlas has been used by several companies to predict binding sites and druggability of their internal targets. Here, we expand the method to show broader applicability for Fragment-based Drug Design. The FFT-based nature of the method allows fast global sampling of our molecules on the surface of the protein due to efficient implementation of the FFT on almost both x86 and GPUs.

FFT-based fragment-based drug design on a set of drug targets

247th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.