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A community effort in SARS-CoV-2 drug discovery.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noé F, Olsson S, Raich L, Winter R, Gokcan H, Gusev F, Gutkin EM, Isayev O, Kurnikova MG, Narangoda CH, Zubatyuk R, Bosko IP, Furs KV, Karpenko AD, Kornoushenko YV, Shuldau M, Yushkevich A, Benabderrahmane MB, Bousquet-Melou P, Bureau R, Charton B, Cirou BC, Gil G, Allen WJ, Sirimulla S, Watowich S, Antonopoulos N, Epitropakis N, Krasoulis A, Itsikalis V, Theodorakis S, Kozlovskii I, Maliutin A, Medvedev A, Popov P, Zaretckii M, Eghbal-Zadeh H, Halmich C, Hochreiter S, Mayr A, Ruch P, Widrich M, Berenger F, Kumar A, Yamanishi Y, Zhang KYJ, Bengio E, Bengio Y, Jain MJ, Korablyov M, Liu CH, Marcou G, Glaab E, Barnsley K, Iyengar SM, Ondrechen MJ, Haupt VJ, Kaiser F, Schroeder M, Pugliese L, Albani S, Athanasiou C, Beccari A, Carloni P, D'Arrigo G, Gianquinto E, Goßen J, Hanke A, Joseph BP, Kokh DB, Kovachka S, Manelfi C, Mukherjee G, Muñiz-Chicharro A, Musiani F, Nunes-Alves A, Paiardi G, Rossetti G, Sadiq SK, Spyrakis F, Talarico C, Tsengenes A, Wade RC, Copeland C, Gaiser J, Olson DR, Roy A, Venkatraman V, Wheeler TJ, Arthanari H, Blaschitz K, Cespugli M, Durmaz V, Fackeldey K, Fischer PD, Gorgulla C, Gruber C, Gruber K, Hetmann M, Kin… See abstract for full author list ➔ Schimunek J, et al. Among authors: klambauer g. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free article.
Machine Learning in Drug Discovery.
Hochreiter S, Klambauer G, Rarey M. Hochreiter S, et al. Among authors: klambauer g. J Chem Inf Model. 2018 Sep 24;58(9):1723-1724. doi: 10.1021/acs.jcim.8b00478. Epub 2018 Aug 15. J Chem Inf Model. 2018. PMID: 30109927 No abstract available.
Artificial neural networks and pathologists recognize basal cell carcinomas based on different histological patterns.
Kimeswenger S, Tschandl P, Noack P, Hofmarcher M, Rumetshofer E, Kindermann H, Silye R, Hochreiter S, Kaltenbrunner M, Guenova E, Klambauer G, Hoetzenecker W. Kimeswenger S, et al. Among authors: klambauer g. Mod Pathol. 2021 May;34(5):895-903. doi: 10.1038/s41379-020-00712-7. Epub 2020 Nov 13. Mod Pathol. 2021. PMID: 33184470 Free article.
Introduction to the Special Issue: AI Meets Toxicology.
Klambauer G, Clevert DA, Shah I, Benfenati E, Tetko IV. Klambauer G, et al. Chem Res Toxicol. 2023 Aug 21;36(8):1163-1167. doi: 10.1021/acs.chemrestox.3c00217. Chem Res Toxicol. 2023. PMID: 37599584 No abstract available.
Unconstrained generation of synthetic antibody-antigen structures to guide machine learning methodology for antibody specificity prediction.
Robert PA, Akbar R, Frank R, Pavlović M, Widrich M, Snapkov I, Slabodkin A, Chernigovskaya M, Scheffer L, Smorodina E, Rawat P, Mehta BB, Vu MH, Mathisen IF, Prósz A, Abram K, Olar A, Miho E, Haug DTT, Lund-Johansen F, Hochreiter S, Haff IH, Klambauer G, Sandve GK, Greiff V. Robert PA, et al. Among authors: klambauer g. Nat Comput Sci. 2022 Dec;2(12):845-865. doi: 10.1038/s43588-022-00372-4. Epub 2022 Dec 19. Nat Comput Sci. 2022. PMID: 38177393
Artificial Intelligence Meets Toxicology.
Tetko IV, Klambauer G, Clevert DA, Shah I, Benfenati E. Tetko IV, et al. Among authors: klambauer g. Chem Res Toxicol. 2022 Aug 15;35(8):1289-1290. doi: 10.1021/acs.chemrestox.2c00196. Chem Res Toxicol. 2022. PMID: 35965447 Free PMC article. No abstract available.
In silico proof of principle of machine learning-based antibody design at unconstrained scale.
Akbar R, Robert PA, Weber CR, Widrich M, Frank R, Pavlović M, Scheffer L, Chernigovskaya M, Snapkov I, Slabodkin A, Mehta BB, Miho E, Lund-Johansen F, Andersen JT, Hochreiter S, Hobæk Haff I, Klambauer G, Sandve GK, Greiff V. Akbar R, et al. Among authors: klambauer g. MAbs. 2022 Jan-Dec;14(1):2031482. doi: 10.1080/19420862.2022.2031482. MAbs. 2022. PMID: 35377271 Free PMC article.
34 results