Journal
BIOINFORMATICS
Volume 26, Issue 15, Pages 1913-1914Publisher
OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/btq288
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Funding
- National Institutes of Health [1P20 HG003899]
- Rensselaer Polytechnic Institute
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Structure-based approaches complement ligand-based approaches for lead-discovery and cross-reactivity prediction. We present to the scientific community a web server for comparing the surface of a ligand bound site of a protein against a ligand bound site surface database of 106 796 sites. The web server implements the property encoded shape distributions (PESD) algorithm for surface comparison. A typical virtual screen takes 5 min to complete. The output provides a ranked list of sites (by site similarity), hyperlinked to the corresponding entries in the PDB and PDBeChem databases.
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