Correction to “Rational Design of Broad-Spectrum Non-Nucleoside Reverse Transcriptase Inhibitors via Pharmacophore-Oriented Generative Artificial Intelligence”

Abstract

1. We note errors in Tables 1 and 2, Page 8507, Paragraph 5, and Page 8508, Paragraph 1. In these locations, “Supporting information” should be written as “SI”, the abbreviation for selectivity index (as defined in our abbreviation list). 1) The corrected Table 1 is as follows. 2) The corrected Table 2 is as follows. 2. In addition, we also note the error in the caption of Figure 2 The incorrect caption reads: “Figure 2. Pharmacophore-guided molecular generation. Briefly, the cocrystal structure of RPV bound to WT HIV-1 RT (PDB code: 2ZD1) was prepared, and a corresponding pharmacophore model was generated using Ancphore and PyMOL. This model was then input into PhoreGen to generate 300 molecules. Subsequently, the generated molecules were evaluated and filtered based on drug-likeness properties, docking scores, and SAS, leading to the identification of No.102 as a hit compound. 3.2 Biological evaluation and structure−activity relationship exploration.” The correct version should be “Figure 2. Pharmacophore-guided molecular generation. Briefly, the cocrystal structure of RPV bound to WT HIV-1 RT (PDB code: 2ZD1) was prepared, and a corresponding pharmacophore model was generated using AncPhore and PyMOL. This model was then input into PhoreGen to generate 300 molecules.Subsequently, the generated molecules were evaluated and filtered based on drug-likeness properties, docking scores, and SAS, leading to the identification of No.102 as a hit compound.” The phrase “3.2 Biological evaluation and structure−activity relationship exploration.” should not appear here 3. Issue with the section title and numbering As noted in point 2., the misplaced phrase “3.2 Biological evaluation and structure−activity relationship exploration.” should actually appear on page 8507, before the sentence “The targetcompound No.102 was synthesized, as shown in Scheme 1, and its inhibitory activity against the HIV-1 WT strain, as well as cytotoxicity toward MT-4 cells, was evaluated”, serving as the subsection heading. Consequently, the