ArticleBioorganic & medicinal chemistry letters2012
Footprint-based identification of viral entry inhibitors targeting HIVgp41.
Article in Bioorganic & medicinal chemistry letters, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- DOCKweb: a web-based GUI platform for molecular modeling with DOCK6.Journal of computer-aided molecular design · 2026Article
- A molecular evolution algorithm for ligand design in DOCK.Journal of computational chemistry · 2022Article
- Identification of Zika Virus Inhibitors Using Homology Modeling and Similarity-Based Screening to Target Glycoprotein E.Biochemistry · 2020Article
- Article
- Identification of Fatty Acid Binding Protein 5 Inhibitors Through Similarity-Based Screening.Biochemistry · 2019Article
- Identification of Ebola Virus Inhibitors Targeting GP2 Using Principles of Molecular Mimicry.Journal of virology · 2019Article
- Identification of a Water-Coordinating HER2 Inhibitor by Virtual Screening Using Similarity-Based Scoring.Biochemistry · 2018Article
- Customizable de novo design strategies for DOCK: Application to HIVgp41 and other therapeutic targets.Journal of computational chemistry · 2017Article
- Inhibition of HIV Entry by Targeting the Envelope Transmembrane Subunit gp41.Current HIV research · 2016Review
- Development of Small-molecule HIV Entry Inhibitors Specifically Targeting gp120 or gp41.Current topics in medicinal chemistry · 2016Review
- Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation.Bioorganic & medicinal chemistry letters · 2015Article
- DOCK 6: Impact of new features and current docking performance.Journal of computational chemistry · 2015Article
- Pharmacophore-based similarity scoring for DOCK.The journal of physical chemistry. B · 2015Article
- Implementation of the Hungarian algorithm to account for ligand symmetry and similarity in structure-based design.Journal of chemical information and modeling · 2014Article
- Strategies for lead discovery: application of footprint similarity targeting HIVgp41.Bioorganic & medicinal chemistry · 2014Article
- Grid-based molecular footprint comparison method for docking and de novo design: application to HIVgp41.Journal of computational chemistry · 2013Article
- Review
- Computer-Aided Approaches for Targeting HIVgp41.Biology · 2012Article
- Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
A targeted virtual screen to the N-helix hydrophobic pocket on HIVgp41 was performed using DOCK followed by re-ranking with a new footprint-based scoring function which employed native gp41 C-helix residues as a reference. Of ca. 500,000 small molecules screened, 115 were purchased, and 7 hits were identified with favorable binding (K(i)), cell-cell fusion (IC(50)), and cytotoxicity (CC(50)) profiles. Three of the seven active compounds would not have been discovered without the use of the footprints, demonstrating the utility of the method for structure-based design when a known reference compound or substrate is available.
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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.