ArticleJournal of computer-aided molecular design2014
Interrogating HIV integrase for compounds that bind--a SAMPL challenge.
Article in Journal of computer-aided molecular design, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 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.
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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
19 citing papers in PubMed.
- A Quantum Framework for Protein Binding-Site Structure Prediction on Utility-Level Quantum Processors.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- The Integrase: An Overview of a Key Player Enzyme in the Antiviral Scenario.International journal of molecular sciences · 2023Review
- SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.Journal of computer-aided molecular design · 2022Article
- Domino C-C/C-O bond formation: palladium-catalyzed regioselective synthesis of 7-iodobenzo[RSC advances · 2021Article
- Reversibly Sampling Conformations and Binding Modes Using Molecular Darting.Journal of chemical theory and computation · 2021Article
- SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations.Journal of computer-aided molecular design · 2021Article
- Molecular dissection of an inhibitor targeting the HIV integrase dependent preintegration complex nuclear import.Cellular microbiology · 2019Article
- Recent advances in the discovery of small-molecule inhibitors of HIV-1 integrase.Future science OA · 2018Review
- Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge.Journal of computer-aided molecular design · 2018Article
- Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide Complexes.Frontiers in molecular biosciences · 2018Article
- Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.Journal of molecular recognition : JMR · 2016Article
- Asynchronous Replica Exchange Software for Grid and Heterogeneous Computing.Computer physics communications · 2015Article
- BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.Journal of computer-aided molecular design · 2015Article
- Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset.Journal of computer-aided molecular design · 2014Article
- Blind prediction of HIV integrase binding from the SAMPL4 challenge.Journal of computer-aided molecular design · 2014Review
- Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4.Journal of computer-aided molecular design · 2014Article
- Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.Journal of computer-aided molecular design · 2014Article
- SAMPL4 & DOCK3.7: lessons for automated docking procedures.Journal of computer-aided molecular design · 2014Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Tremendous gains and novel methods are often developed when people are challenged to do something new or difficult. This process is enhanced when people compete against each other-this can be seen in sport as well as in science and technology (e.g. the space race). The SAMPL challenges, like the CASP challenges, aim to challenge modellers and software developers to develop new ways of looking at molecular interactions so the community as a whole can progress in the accurate prediction of these interactions. In order for this challenge to occur, data must be supplied so the prospective test can be done. We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge. This paper describes the methods used to obtain these data and the chemistry involved.
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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.