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8 results
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Prospective de novo drug design with deep interactome learning.
Nat Commun. 2024 Apr 22;15(1):3408. doi: 10.1038/s41467-024-47613-w.
Nat Commun. 2024.
PMID: 38649351
Free PMC article.
Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning.
Isert C, Atz K, Riniker S, Schneider G.
Isert C, et al.
RSC Adv. 2024 Feb 2;14(7):4492-4502. doi: 10.1039/d3ra08650j. eCollection 2024 Jan 31.
RSC Adv. 2024.
PMID: 38312732
Free PMC article.
Item in Clipboard
Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening.
Nippa DF, Atz K, Müller AT, Wolfard J, Isert C, Binder M, Scheidegger O, Konrad DB, Grether U, Martin RE, Schneider G.
Nippa DF, et al. Among authors: isert c.
Commun Chem. 2023 Nov 20;6(1):256. doi: 10.1038/s42004-023-01047-5.
Commun Chem. 2023.
PMID: 37985850
Free PMC article.
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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.
Item in Clipboard
Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity.
Isert C, Kromann JC, Stiefl N, Schneider G, Lewis RA.
Isert C, et al.
ACS Omega. 2023 Jan 4;8(2):2046-2056. doi: 10.1021/acsomega.2c05607. eCollection 2023 Jan 17.
ACS Omega. 2023.
PMID: 36687099
Free PMC article.
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QMugs, quantum mechanical properties of drug-like molecules.
Isert C, Atz K, Jiménez-Luna J, Schneider G.
Isert C, et al.
Sci Data. 2022 Jun 7;9(1):273. doi: 10.1038/s41597-022-01390-7.
Sci Data. 2022.
PMID: 35672335
Free PMC article.
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Translating from Proteins to Ribonucleic Acids for Ligand-binding Site Detection.
Möller L, Guerci L, Isert C, Atz K, Schneider G.
Möller L, et al. Among authors: isert c.
Mol Inform. 2022 Oct;41(10):e2200059. doi: 10.1002/minf.202200059. Epub 2022 Jun 1.
Mol Inform. 2022.
PMID: 35577762
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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.
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