ProtChemSI, the database of Protein-Chemical Structural Interactions includes all existing 3D structures of complexes of proteins with low molecular weight ligands. When one consideres the proteins and chemical vertices of a graph, all these interactions form a network. Biological networks are powerful tools for predicting undocumented relationships between molecules. The underlying principle is that existing interactions between molecules can be used to predict new interactions. For pairs of proteins sharing a common ligand, we use protein and chemical superimpositions combined with fast structural compatibility screens to predict whether additional compounds bound by one protein would bind the other.
ProtChemSI was developed by Olga Kalinina and Rob Russell at the Protein Evolution group, CellNetworks, University of Heidelberg.
When referencing, please cite:
Kalinina OV, Wichmann O, Apic G, Russell RB (2011). Combinations of protein-chemical complex structures reveal new targets for established drugs. PLoS Comp Biol 7(5): e1002043
The database will be updated monthly. The current data is of August 2011
Please address questions, comments and bug reports to Olga Kalinina (olga.kalinina@bioquant.uni-heidelberg.de)