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Prospective de novo drug design with deep interactome learning.
Atz K, Cotos L, Isert C, Håkansson M, Focht D, Hilleke M, Nippa DF, Iff M, Ledergerber J, Schiebroek CCG, Romeo V, Hiss JA, Merk D, Schneider P, Kuhn B, Grether U, Schneider G. Atz K, et al. Among authors: isert c. Nat Commun. 2024 Apr 22;15(1):3408. doi: 10.1038/s41467-024-47613-w. Nat Commun. 2024. PMID: 38649351 Free PMC article.
Structure-based drug design with geometric deep learning.
Isert C, Atz K, Schneider G. Isert C, et al. Curr Opin Struct Biol. 2023 Apr;79:102548. doi: 10.1016/j.sbi.2023.102548. Epub 2023 Feb 24. Curr Opin Struct Biol. 2023. PMID: 36842415 Free article. Review.
Δ-Quantum machine-learning for medicinal chemistry.
Atz K, Isert C, Böcker MNA, Jiménez-Luna J, Schneider G. Atz K, et al. Among authors: isert c. Phys Chem Chem Phys. 2022 May 11;24(18):10775-10783. doi: 10.1039/d2cp00834c. Phys Chem Chem Phys. 2022. PMID: 35470831 Free PMC article.