Compares a query pocket to known ligand binding pockets and predicts binding ligand molecules for the query. PatchSurfer2.0 recognizes pockets for the same ligand by identifying common local regions in pockets, even if the global folds of the proteins are different and the pockets do not share a common global shape. It also includes a feature that captures approximate patch position with a geodesic distance histogram.
Department of Biological Science, Purdue University, West Lafayette, IN, USA; Department of Computer Science, Purdue University, West Lafayette, IN, USA
Patch-Surfer funding source(s)
This work was supported by the National Institutes of Health [R01GM097528]; National Science Foundation [IIS1319551, DBI1262189, IOS1127027]; National Research Foundation of Korea [NRF-2011- 220-C00004].