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Structure-based drug design with equivariant diffusion models.
Schneuing A, Harris C, Du Y, Didi K, Jamasb A, Igashov I, Du W, Gomes C, Blundell TL, Lio P, Welling M, Bronstein M, Correia B. Schneuing A, et al. Among authors: correia b. Nat Comput Sci. 2024 Dec;4(12):899-909. doi: 10.1038/s43588-024-00737-x. Epub 2024 Dec 9. Nat Comput Sci. 2024. PMID: 39653846 Free PMC article.
De novo design of protein interactions with learned surface fingerprints.
Gainza P, Wehrle S, Van Hall-Beauvais A, Marchand A, Scheck A, Harteveld Z, Buckley S, Ni D, Tan S, Sverrisson F, Goverde C, Turelli P, Raclot C, Teslenko A, Pacesa M, Rosset S, Georgeon S, Marsden J, Petruzzella A, Liu K, Xu Z, Chai Y, Han P, Gao GF, Oricchio E, Fierz B, Trono D, Stahlberg H, Bronstein M, Correia BE. Gainza P, et al. Among authors: correia be. Nature. 2023 May;617(7959):176-184. doi: 10.1038/s41586-023-05993-x. Epub 2023 Apr 26. Nature. 2023. PMID: 37100904 Free PMC article.
Computational design of soluble and functional membrane protein analogues.
Goverde CA, Pacesa M, Goldbach N, Dornfeld LJ, Balbi PEM, Georgeon S, Rosset S, Kapoor S, Choudhury J, Dauparas J, Schellhaas C, Kozlov S, Baker D, Ovchinnikov S, Vecchio AJ, Correia BE. Goverde CA, et al. Nature. 2024 Jul;631(8020):449-458. doi: 10.1038/s41586-024-07601-y. Epub 2024 Jun 19. Nature. 2024. PMID: 38898281 Free PMC article.
Bottom-up de novo design of functional proteins with complex structural features.
Yang C, Sesterhenn F, Bonet J, van Aalen EA, Scheller L, Abriata LA, Cramer JT, Wen X, Rosset S, Georgeon S, Jardetzky T, Krey T, Fussenegger M, Merkx M, Correia BE. Yang C, et al. Nat Chem Biol. 2021 Apr;17(4):492-500. doi: 10.1038/s41589-020-00699-x. Epub 2021 Jan 4. Nat Chem Biol. 2021. PMID: 33398169
RosettaSurf-A surface-centric computational design approach.
Scheck A, Rosset S, Defferrard M, Loukas A, Bonet J, Vandergheynst P, Correia BE. Scheck A, et al. PLoS Comput Biol. 2022 Mar 16;18(3):e1009178. doi: 10.1371/journal.pcbi.1009178. eCollection 2022 Mar. PLoS Comput Biol. 2022. PMID: 35294435 Free PMC article.
213 results