ArticleJournal of medicinal chemistry2007
From docking false-positive to active anti-HIV agent.
Article in Journal of medicinal chemistry, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 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
25 citing papers in PubMed.
- Integrative computational-experimental discovery of α-hederin as a multi-mechanistic, low-toxicity antifungal agent targeting Candida albicans CYP51.Journal of advanced research · 2026Article
- A molecular evolution algorithm for ligand design in DOCK.Journal of computational chemistry · 2022Article
- Review
- An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications.Molecules (Basel, Switzerland) · 2019Review
- Customizable de novo design strategies for DOCK: Application to HIVgp41 and other therapeutic targets.Journal of computational chemistry · 2017Article
- Computer-aided discovery of anti-HIV agents.Bioorganic & medicinal chemistry · 2016Article
- A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors.Journal of the American Chemical Society · 2016Article
- Computational methods in drug discovery.Beilstein journal of organic chemistry · 2016Review
- Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors.Memorias do Instituto Oswaldo Cruz · 2015Review
- LIBSA--a method for the determination of ligand-binding preference to allosteric sites on receptor ensembles.Journal of chemical information and modeling · 2014Article
- Grid-based molecular footprint comparison method for docking and de novo design: application to HIVgp41.Journal of computational chemistry · 2013Article
- Identification of HIV inhibitors guided by free energy perturbation calculations.Current pharmaceutical design · 2012Review
- Rational prediction with molecular dynamics for hit identification.Current topics in medicinal chemistry · 2012Review
- Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives.Bioorganic & medicinal chemistry letters · 2010Article
- Discovery of novel fibroblast growth factor receptor 1 kinase inhibitors by structure-based virtual screening.Journal of medicinal chemistry · 2010Article
- Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors.Journal of chemical theory and computation · 2010Article
- Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization.Journal of the American Chemical Society · 2009Article
- Prediction of the water content in protein binding sites.The journal of physical chemistry. B · 2009Article
- Efficient drug lead discovery and optimization.Accounts of chemical research · 2009Review
- Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures.Journal of chemical information and modeling · 2009Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
Virtual screening of the Maybridge library of ca. 70 000 compounds was performed using a similarity filter, docking, and molecular mechanics-generalized Born/surface area postprocessing to seek potential non-nucleoside inhibitors of human immunodeficiency virus-1 (HIV-1) reverse transcriptase (NNRTIs). Although known NNRTIs were retrieved well, purchase and assaying of representative, top-scoring compounds from the library failed to yield any active anti-HIV agents. However, the highest-ranked library compound, oxadiazole 1, was pursued as a potential "near-miss" with the BOMB program to seek constructive modifications. Subsequent synthesis and assaying of several polychloro-analogs did yield anti-HIV agents with EC50 values as low as 310 nM. The study demonstrates that it is possible to learn from a formally unsuccessful virtual-screening exercise and, with the aid of computational analyses, to efficiently evolve a false positive into a true active.
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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.