1 Structural Bioinformatics EASYMIFS & SITEHOUND: a toolkit for the identification of ligand- binding sites in protein structures

Summary: SITEHOUND uses Molecular Interaction Fields (MIFs) produced by EASYMIFS to identify protein structure regions that show a high propensity for interaction with ligands. The type of bind-ing site identified depends on the probe atom used in the MIF calcu-lation. The input to EASYMIFS is a PDB file of a protein structure; the output MIF serves as input to SITEHOUND, which in turn produces a list of putative binding sites. Extensive testing of SITEHOUND for the detection of binding sites for drug-like molecules and phosphory-lated ligands has been carried out. Availability: EASYMIFS and SITEHOUND executables for Linux, Mac OS X, and MS Windows operating systems are freely available for download fro