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Heli-SMACC: Helicase-targeting SMAll Molecule Compound Collection.
Martin HJ, Hossain MA, Wellnitz J, Kelestemur E, Hochuli JE, Parveen S, Arrowsmith C, Willson TM, Muratov E, Tropsha A. Martin HJ, et al. Among authors: wellnitz j. bioRxiv [Preprint]. 2024 Jul 8:2024.07.04.602122. doi: 10.1101/2024.07.04.602122. bioRxiv. 2024. PMID: 39026851 Free PMC article. Preprint.
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: wellnitz j. 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. 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
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: wellnitz j. 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
15 results