FINDSITECOMB: Drug Discovery Tool

In recent work, the performance of FINDSITECOMB was compared to several commercially and freely available docking programs against the DUD set - A Directory of Useful Decoys. We demonstrated that FINDSITECOMB has virtual screening accuracy better than the best docking method under the challenging condition that no templates > 30% sequence ID to the target are present in the ligand binding databases. We find an average area under the ROC curve, AUC, of 0.77 using crystal target structures and 0.74 using modeled structures with average TM-score ~ 0.75. The individual results for each DUD target can be viewed here. If we set the sequence identity cutoff to 95%, FINDSITECOMB will give the unprecedented mean AUC=0.90 using modeled structures. Thus, FINDSITECOMB does not require experimental structure to give the best performance. For a ~ 300 AA protein, FINDSITECOMB can screen ten million compounds within 2 days on a single computer node.

  • This web service is freely available to all academic users and not-for-profit institutions.
  • Commercial users wishing an evaluation copy should contact .
  • Commercial users may license the FINDSITECOMB software after completing the license agreement and sending it to . Download the license agreement license agreement.

If you find this service useful, please cite the following paper:

H. Zhou and J. Skolnick. FINDSITECOMB: A threading/structure-based, proteomic-scale virtual ligand screening approach. Journal of Chemical Information and Modeling, in press. PDF

Submit your target protein below

Sequence name:
Email - address for returning results:*
INPUT sequence (only one single letter FASTA formatted sequence):

Or upload PDB ( single chain only ! )
Select compound library:
67871 ZINC8 (TC<0.7) + 6507 DrugBank drugs, ranks for all molecules will be returned
Kegg Compound

Field marked with (*) are essential

Output format

Download DrugBank target modeled structures
Download ChEMBL target modeled structures

This site is maintained by Dr. H.Zhou: