SiMMap: Site-moiety map for drug discovery and mechanisms

An anchor (pocket-moiety interaction preference) of a site-moiety map represents

  • A binding pocket with conserved interacting residues and specific physico-chemical properties
  • Moiety preferences of the pocket
  • Pocket-moiety interaction type

Input a target protein structure and its docked compounds

Press anchor of site-moiety map (SiMMap) to obtain more information on that specific field.

Target protein structure: 

   Please upload the binding site (or whole protein) in PDB format. (example)

A set of docked compounds of the target protein: 

   Please upload a compressed file   (zip or tar),  (example)
   Compound formats should be MDL mol, SYBYL mol2 or PDB format

Input your email address: 


@ E Y.-F. Chen, K.-C. Hsu, S.-R. Lin, W.-C. Wang, Y.-C. Huang and J.-M. Yang*, "SiMMap: a web server for inferring site-moiety map to recognize interaction preferences between protein pockets and compound moieties," Nucleic Acids Research, vol. 38, Suppl:W424-430, 2010.