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. 2024 Jan 23;2:4. doi: 10.1038/s44276-023-00035-5

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© The Author(s) 2024

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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graphic file with name 44276_2023_35_Figa_HTML.jpg — Schematic representation of AI-assisted anti-CTLA-4 drug discovery. (a) The extracellular domain of CTLA-4 with residues around the binding site is shown in yellow (₂₆PGKAT) and other colors (₉₈MYPPPYY₁₀₄). (b) The interactions between B7 (CD80 and CD86) and CTLA-4 or CD28 occurring with varying affinities are represented by the thicknesses of the arrows. AI, artificial intelligence; APC, antigen-presenting cell; CTLA-4, cytotoxic T-lymphocyte–associated protein 4; IFN-γ, interferon γ; MHC II-Ag, major histocompatibility class 2 antigen; PD-1, programmed cell death protein-1; PD-L1, programmed death-ligand 1; Tconv, T conventional; TCR, T-cell receptor; Treg, T regulatory cell.