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A data science roadmap for open science organizations engaged in early-stage drug discovery.
Edfeldt K, Edwards AM, Engkvist O, Günther J, Hartley M, Hulcoop DG, Leach AR, Marsden BD, Menge A, Misquitta L, Müller S, Owen DR, Schütt KT, Skelton N, Steffen A, Tropsha A, Vernet E, Wang Y, Wellnitz J, Willson TM, Clevert DA, Haibe-Kains B, Schiavone LH, Schapira M. Edfeldt K, et al. Among authors: tropsha a. Nat Commun. 2024 Jul 5;15(1):5640. doi: 10.1038/s41467-024-49777-x. Nat Commun. 2024. PMID: 38965235 Free PMC article. Review.
STOPLIGHT: A Hit Scoring Calculator.
Wellnitz J, Martin HJ, Anwar Hossain M, Rath M, Fox C, Popov KI, Willson TM, Muratov EN, Tropsha A. Wellnitz J, et al. Among authors: tropsha a. J Chem Inf Model. 2024 Jun 10;64(11):4387-4391. doi: 10.1021/acs.jcim.4c00412. Epub 2024 May 20. J Chem Inf Model. 2024. PMID: 38768560
Comprehensive characterization of the Published Kinase Inhibitor Set.
Elkins JM, Fedele V, Szklarz M, Abdul Azeez KR, Salah E, Mikolajczyk J, Romanov S, Sepetov N, Huang XP, Roth BL, Al Haj Zen A, Fourches D, Muratov E, Tropsha A, Morris J, Teicher BA, Kunkel M, Polley E, Lackey KE, Atkinson FL, Overington JP, Bamborough P, Müller S, Price DJ, Willson TM, Drewry DH, Knapp S, Zuercher WJ. Elkins JM, et al. Among authors: tropsha a. Nat Biotechnol. 2016 Jan;34(1):95-103. doi: 10.1038/nbt.3374. Epub 2015 Oct 26. Nat Biotechnol. 2016. PMID: 26501955
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles.
Rath M, Wellnitz J, Martin HJ, Melo-Filho C, Hochuli JE, Silva GM, Beasley JM, Travis M, Sessions ZL, Popov KI, Zakharov AV, Cherkasov A, Alves V, Muratov EN, Tropsha A. Rath M, et al. Among authors: tropsha a. J Med Chem. 2024 Apr 25;67(8):6508-6518. doi: 10.1021/acs.jmedchem.3c02446. Epub 2024 Apr 3. J Med Chem. 2024. PMID: 38568752
Knowledge-based approaches to drug discovery for rare diseases.
Alves VM, Korn D, Pervitsky V, Thieme A, Capuzzi SJ, Baker N, Chirkova R, Ekins S, Muratov EN, Hickey A, Tropsha A. Alves VM, et al. Among authors: tropsha a. Drug Discov Today. 2022 Feb;27(2):490-502. doi: 10.1016/j.drudis.2021.10.014. Epub 2021 Oct 27. Drug Discov Today. 2022. PMID: 34718207 Free PMC article. Review.
Curation of chemogenomics data.
Fourches D, Muratov E, Tropsha A. Fourches D, et al. Among authors: tropsha a. Nat Chem Biol. 2015 Aug;11(8):535. doi: 10.1038/nchembio.1881. Nat Chem Biol. 2015. PMID: 26196763 No abstract available.
276 results