Discover Community Create You

Loading publication...

Noodle always counts identifier-free feature events for service operation. With your permission, Google Analytics can also estimate audience and engagement. Search text, publication identifiers, cookies, IP addresses and browser fingerprints are never included in Noodle's first-party event counters.

Privacy details

Article

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Bioorganic & medicinal chemistry letters - 1 Feb 2006

Jorgensen William L, Ruiz-Caro Juliana, Tirado-Rives Julian, Basavapathruni Aravind, Anderson Karen S, Hamilton Andrew D

Abstract excerpt

Design principles are delineated for non-nucleoside inhibitors for HIV-1 reverse transcriptase (NNRTIs). Simultaneous optimization of binding affinity for wild-type RT, tolerance for viral mutations, and physical properties is pursued. Automated lead generation with the growing program BOMB, Monte Carlo simulations with free-energy perturbation theory for lead optimization, and property analysis with QikProp are...

Read the complete abstract on PubMed

Topics

Share this publication in a Topic to start or enrich a Post.

Share to Drug Resistance, Multiple, Viral
Share to HIV Infections

Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

Share to HIV Reverse Transcriptase

Share to Models, Molecular

Share to Molecular Structure

Share to Monte Carlo Method

Share to Mutation

Share to Reverse Transcriptase Inhibitors

Source

Identifiers

PMID: 16263277
DOI: 10.1016/j.bmcl.2005.10.038

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026. Manifest publication-graph-cohort-2026-09-05.1.

Source receipt: pubmed, retrieved 5 Sept 2026.

Related research

Semantic proximity does not establish scientific evidence.

Research trail→

Click a neighbor to travelStep 1 · 12 closest

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase.PMID 16263277Read ↗

Structure-based drug design of non-nucleoside inhibitors for wild-type and drug-resistant HIV reverse transcriptase.Semantic proximity Read ↗

Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.Semantic proximity Read ↗

Structure-enhanced methods in the development of non-nucleoside inhibitors targeting HIV reverse transcriptase variants.Semantic proximity Read ↗

Challenges and approaches in the discovery of human immunodeficiency virus type‐1 non‐nucleoside reverse transcriptase inhibitorsSemantic proximity Read ↗

Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitorsSemantic proximity Read ↗

Development of enhanced HIV-1 non-nucleoside reverse transcriptase inhibitors with improved resistance and pharmacokinetic profiles.Semantic proximity Read ↗

Computer-Aided Algorithmic Approaches to Drug Development for Multi-Mutant HIV-1 Reverse Transcriptase.Semantic proximity Read ↗

Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse TranscriptaseSemantic proximity Read ↗

Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 2.Semantic proximity Read ↗

Structure-based non-nucleoside inhibitor design: Developing inhibitors that are effective against resistant mutants.Semantic proximity Read ↗

Structure-Based Strategies for Drug Design and DiscoverySemantic proximity Read ↗

Molecular modeling of HIV-1 reverse transcriptase drug-resistant mutant strains: implications for the mechanism of polymerase action.Semantic proximity Read ↗

⌁Select a neighboring publication to make it the new centre.