PESDserv: a server for high-throughput comparison of protein binding site surfaces.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 20538727.
- Also identified by DOI 10.1093/bioinformatics/btq288 and PMC identifier 2905548.
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Abstract
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. The server is freely accessible at http://reccr.chem.rpi.edu/Software/pesdserv/
Medical subject headings
- Computational Biology
- Computers
- Software