ArticleJournal of chemical information and modeling2012
Virtual target screening: validation using kinase inhibitors.
Article in Journal of chemical information and modeling, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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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
11 citing papers in PubMed.
- AutoRevDock: An open-source toolkit for scalable reverse docking.Protein science : a publication of the Protein Society · 2025Article
- Designing a multi-epitope universal vaccine for concurrent infections of SARS-CoV-2 and influenza viruses using an immunoinformatics approach.BMC infectious diseases · 2025Article
- Identification of novel inhibitors targeting PI3Kα via ensemble-based virtual screening method, biological evaluation and molecular dynamics simulation.Journal of computer-aided molecular design · 2024Article
- Identification of Novel Inhibitors Targeting SGK1 via Ensemble-Based Virtual Screening Method, Biological Evaluation and Molecular Dynamics Simulation.International journal of molecular sciences · 2022Article
- Targeting multiple conformations of SARS-CoV2 Papain-Like Protease for drug repositioning: An in-silico study.Computers in biology and medicine · 2021Article
- Rapid Identification of Inhibitors and Prediction of Ligand Selectivity for Multiple Proteins: Application to Protein Kinases.The journal of physical chemistry. B · 2021Article
- The Atypical Protein Kinase C Small Molecule Inhibitor ζ-Stat, and Its Effects on Invasion Through Decreases in PKC-ζ Protein Expression.Frontiers in oncology · 2020Article
- Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery:Frontiers in chemistry · 2020Article
- Docking-based inverse virtual screening: methods, applications, and challenges.Biophysics reports · 2018Review
- Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization.Journal of cheminformatics · 2015Article
- Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments.Journal of computer-aided molecular design · 2013Article
Corrections and comments
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Authors and funding
10 authors.
Funding
Abstract
Computational methods involving virtual screening could potentially be employed to discover new biomolecular targets for an individual molecule of interest (MOI). However, existing scoring functions may not accurately differentiate proteins to which the MOI binds from a larger set of macromolecules in a protein structural database. An MOI will most likely have varying degrees of predicted binding affinities to many protein targets. However, correctly interpreting a docking score as a hit for the MOI docked to any individual protein can be problematic. In our method, which we term "Virtual Target Screening (VTS)", a set of small drug-like molecules are docked against each structure in the protein library to produce benchmark statistics. This calibration provides a reference for each protein so that hits can be identified for an MOI. VTS can then be used as tool for: drug repositioning (repurposing), specificity and toxicity testing, identifying potential metabolites, probing protein structures for allosteric sites, and testing focused libraries (collection of MOIs with similar chemotypes) for selectivity. To validate our VTS method, twenty kinase inhibitors were docked to a collection of calibrated protein structures. Here, we report our results where VTS predicted protein kinases as hits in preference to other proteins in our database. Concurrently, a graphical interface for VTS was developed.
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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.