ArticleNucleic acids research2010
BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteome.
Article in Nucleic acids research, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
12 citing papers in PubMed, 31 citations in OpenAlex.
- PDID: database of molecular-level putative protein-drug interactions in the structural human proteome.Bioinformatics (Oxford, England) · 2016Article
- Historeceptomic Fingerprints for Drug-Like Compounds.Frontiers in physiology · 2015Article
- Molecular docking and inhibition of matrix metalloproteinase-2 by novel difluorinatedbenzylidene curcumin analog.American journal of translational research · 2015Article
- Exploring a structural protein-drug interactome for new therapeutics in lung cancer.Molecular bioSystems · 2014Article
- Performance studies on distributed virtual screening.BioMed research international · 2014Article
- Structure and dynamics of molecular networks: a novel paradigm of drug discovery: a comprehensive review.Pharmacology & therapeutics · 2013Review
- An overview of computational life science databases & exchange formats of relevance to chemical biology research.Combinatorial chemistry & high throughput screening · 2013Review
- PoPLAR: Portal for Petascale Lifescience Applications and Research.BMC bioinformatics · 2013Article
- Drug repositioning for personalized medicine.Genome medicine · 2012Review
- Docking Small Molecules to Predicted Off-Targets of the Cancer Drug Erlotinib Leads to Inhibitors of Lung Cancer Cell Proliferation with Suitable In vitro Pharmacokinetic Properties.ACS medicinal chemistry letters · 2010Article
- Opal web services for biomedical applications.Nucleic acids research · 2010Article
- Integrating the multiple dimensions of genomic and epigenomic landscapes of cancer.Cancer metastasis reviews · 2010Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
8 authors at 3 institutions in 1 country.
Funding
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.