Benchmark datasets used in bSiteFinder

1. 48 bound/unbound structures

Huang, B. and M. Schroeder (2006). "LIGSITEcsc: predicting ligand binding sites using the Connolly surface and degree of conservation." BMC Struct Biol 6: 19.

Link: 48 bound      48 unbound      All structures

2. 210 bound structures

Huang, B. and M. Schroeder (2006). "LIGSITEcsc: predicting ligand binding sites using the Connolly surface and degree of conservation." BMC Struct Biol 6: 19.

Link: All structures

3.101315 template dataset (bound structures) used in bSiteFinder

This dataset was derived from the PDB database with strict quality control, which is the largest database of bound templates so far. After four steps filtered, the dataset was classified by using SCOPe. The result was a dataset of 64880 structures with SCOPe classification number and 36435 structures without SCOPe classification number. For the detailed information of this dataset, please refer to

Link: 64880 classified structures          36435 unclassified structures          All structures