ArticleJournal of chemical information and modeling2009
Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures.
Article in Journal of chemical information and modeling, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
13 citing papers in PubMed.
- In Silico Drug Discovery for Treatment of Virus Diseases.Advances in experimental medicine and biology · 2022Article
- Computer-aided discovery of anti-HIV agents.Bioorganic & medicinal chemistry · 2016Article
- Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors.Memorias do Instituto Oswaldo Cruz · 2015Review
- Ligand similarity guided receptor selection enhances docking accuracy and recall for non-nucleoside HIV reverse transcriptase inhibitors.Journal of molecular modeling · 2015Article
- Discovery of novel inhibitors of HIV-1 reverse transcriptase through virtual screening of experimental and theoretical ensembles.Chemical biology & drug design · 2014Article
- Rational prediction with molecular dynamics for hit identification.Current topics in medicinal chemistry · 2012Review
- Identification of HIV inhibitors guided by free energy perturbation calculations.Current pharmaceutical design · 2012Review
- In silico virtual screening approaches for anti-viral drug discovery.Drug discovery today. Technologies · 2012Article
- Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents.Journal of medicinal chemistry · 2011Article
- Predictive power of molecular dynamics receptor structures in virtual screening.Journal of chemical information and modeling · 2011Article
- E/Z Energetics for Molecular Modeling and Design.Journal of chemical theory and computation · 2010Article
- Mining protein dynamics from sets of crystal structures using "consensus structures".Protein science : a publication of the Protein Society · 2010Article
- Discovery of novel fibroblast growth factor receptor 1 kinase inhibitors by structure-based virtual screening.Journal of medicinal chemistry · 2010Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
To discover non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs) that are effective against both wild-type (WT) virus and variants that encode the clinically troublesome Tyr181Cys (Y181C) RT mutation, virtual screening by docking was carried out using three RT structures and more than 2 million commercially available compounds. Two of the structures are for WT-virus with different conformations of Tyr181, while the third structure incorporates the Y181C modification. Eventually nine compounds were purchased and assayed. Three of the compounds show low-micromolar antiviral activity toward either or both the wild-type and Y181C HIV-1 strains. The study illustrates a viable protocol to seek anti-HIV agents with enhanced resistance profiles.
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What OpenQuestion holds
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.