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Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.

Author List
Correy GJ, Rachman MM, Togo T, Gahbauer S, Doruk YU, Stevens MGV, Jaishankar P, Kelley B, Goldman B, Schmidt M, Kramer T, Radchenko DS, Moroz YS, Ashworth A, Riley P, Shoichet BK, Renslo AR, Walters WP, Fraser JS
Publication
Science advances
Publication ID (Profile URL)
https://researcherprofiles.org/profile/622298050
Publication Year
2025
PubMed ID
40435250
Publication Title
Correy GJ, Rachman MM, Togo T, Gahbauer S, Doruk YU, Stevens MGV, Jaishankar P, Kelley B, Goldman B, Schmidt M, Kramer T, Radchenko DS, Moroz YS, Ashworth A, Riley P, Shoichet BK, Renslo AR, Walters WP, Fraser JS. Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv. 2025 May 30; 11(22):eads7187.