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Article

Activity predictions for efavirenz analogues with the K103N mutant of HIV reverse transcriptase.

Bioorganic & medicinal chemistry letters - 6 Oct 2003

Udier-Blagović Marina, Watkins Edward K, Tirado-Rives Julian, Jorgensen William L

Abstract excerpt

Monte Carlo-extended linear response (MC/ELR) calculations are used to examine the binding of efavirenz analogues with the K103N mutant of HIV-1 reverse transcriptase (HIVRT). A regression equation previously reported for the wild type (WT) enzyme is shown to predict 47 experimental activities for the K103N mutant with a q(2)=0.55 and avg error of only 0.46 kcal/mol. Further analysis identifies the key features...

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Identifiers

PMID: 12951121
DOI: 10.1016/s0960-894x(03)00681-4

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 6 Sept 2026. Manifest publication-graph-cohort-2026-09-06.1.

Source receipt: pubmed, retrieved 6 Sept 2026.

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