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• W2941291514 abstract "In this study, 48 inhibitors were docked to 107 allosteric centers of human immunodeficiency virus 1 (HIV-1) reverse transcriptase from the Protein Data Bank (PDB). Based on the average binding scores, quantitative structure-activity relationship (QSAR) equations were constructed in order to elucidate directions of further development in the design of inhibitors. Such developments, informed by structural data, must have a focus on activity against mutated forms of the enzyme, which are the cause of the emergence of multidrug-resistant viral strains. Docking studies employed the HYDE scoring function. Two types of QSARs have been considered: One based on topological descriptors and the other on structural fragments of the inhibitors. Both methods gave similar results, indicating substructures favoring binding to mutated forms of the enzyme." @default.
• W2941291514 created "2019-05-03" @default.
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• W2941291514 date "2019-04-24" @default.
• W2941291514 modified "2023-09-27" @default.
• W2941291514 title "Assessment of Nonnucleoside Inhibitors Binding to HIV-1 Reverse Transcriptase Using HYDE Scoring" @default.
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• W2941291514 doi "https://doi.org/10.3390/ph12020064" @default.
• W2941291514 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6631718" @default.
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