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. 2023 Jul 14;14:4217. doi: 10.1038/s41467-023-39856-w

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 2 — a The cocrystal structure of HIV-1 reverse transcriptase and doravirine (PDB: 4NCG). The binding pocket of doravirine is highlighted in pink. b The binding mode of doravirine. The residues with drug-resistant mutations are colored pink. c Relative activity change score (ΔR) calculated by TransformerCPI2.0 at each amino acid position. The pink boxes mark the high ΔR regions, which are plotted in detail on the right. d The heatmap plots the activity change score of positions 221–240, where each position is mutated to each of the 20 amino acids (including itself). The darker color represents the higher activity change score caused by the mutation. e Relative activity change score (ΔR) calculated by TransformerCPI2.0 for each amino acid position. The pink boxes mark the high ΔR regions, which are plotted in detail on the right. f The heatmap plots the activity change score ΔS of positions 221–240, where each position is mutated to the 20 different amino acids (including itself). The darker color represents the higher activity change score caused by the mutation.