BioDrugScreen: A computational drug design resource for ranking molecules docked to the human proteome

Liwei Li, Khuchtumur Bum-Erdene, Peter H. Baenziger, Joshua J. Rosen, Jamison R. Hemmert, Joy A. Nellis, Marlon E. Pierce, Samy Meroueh

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

BioDrugScreen is a resource for ranking molecules docked against a large number of targets in the human proteome. Nearly 1600 molecules from the freely available NCI diversity set were docked onto 1926 cavities identified on 1589 human targets resulting in >3 million receptor-ligand complexes requiring >200 000 cpu-hours on the TeraGrid. The targets in BioDrugScreen originated from Human Cancer Protein Interaction Network, which we have updated, as well as the Human Druggable Proteome, which we have created for the purpose of this effort. This makes the BioDrugScreen resource highly valuable in drug discovery. The receptor-ligand complexes within the database can be ranked using standard and well-established scoring functions like AutoDock, DockScore, ChemScore, X-Score, GoldScore, DFIRE and PMF. In addition, we have scored the complexes with more intensive GBSA and PBSA approaches requiring an additional 120 000 cpu-hours on the TeraGrid. We constructed a simple interface to enable users to view top-ranking molecules and access purchasing and other information for further experimental exploration.

Original languageEnglish
Article numbergkp852
JournalNucleic Acids Research
Volume38
Issue numberSUPPL.1
DOIs
StatePublished - Nov 18 2009

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Drug Design
Proteome
Ligands
Protein Interaction Maps
Drug Discovery
Databases
Neoplasms

ASJC Scopus subject areas

  • Genetics

Cite this

Li, L., Bum-Erdene, K., Baenziger, P. H., Rosen, J. J., Hemmert, J. R., Nellis, J. A., ... Meroueh, S. (2009). BioDrugScreen: A computational drug design resource for ranking molecules docked to the human proteome. Nucleic Acids Research, 38(SUPPL.1), [gkp852]. https://doi.org/10.1093/nar/gkp852

BioDrugScreen : A computational drug design resource for ranking molecules docked to the human proteome. / Li, Liwei; Bum-Erdene, Khuchtumur; Baenziger, Peter H.; Rosen, Joshua J.; Hemmert, Jamison R.; Nellis, Joy A.; Pierce, Marlon E.; Meroueh, Samy.

In: Nucleic Acids Research, Vol. 38, No. SUPPL.1, gkp852, 18.11.2009.

Research output: Contribution to journalArticle

Li, L, Bum-Erdene, K, Baenziger, PH, Rosen, JJ, Hemmert, JR, Nellis, JA, Pierce, ME & Meroueh, S 2009, 'BioDrugScreen: A computational drug design resource for ranking molecules docked to the human proteome', Nucleic Acids Research, vol. 38, no. SUPPL.1, gkp852. https://doi.org/10.1093/nar/gkp852
Li L, Bum-Erdene K, Baenziger PH, Rosen JJ, Hemmert JR, Nellis JA et al. BioDrugScreen: A computational drug design resource for ranking molecules docked to the human proteome. Nucleic Acids Research. 2009 Nov 18;38(SUPPL.1). gkp852. https://doi.org/10.1093/nar/gkp852
Li, Liwei ; Bum-Erdene, Khuchtumur ; Baenziger, Peter H. ; Rosen, Joshua J. ; Hemmert, Jamison R. ; Nellis, Joy A. ; Pierce, Marlon E. ; Meroueh, Samy. / BioDrugScreen : A computational drug design resource for ranking molecules docked to the human proteome. In: Nucleic Acids Research. 2009 ; Vol. 38, No. SUPPL.1.
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