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Page 1
Transparency in Decision Modelling: What, Why, Who and How?
Sampson CJ, Arnold R, Bryan S, Clarke P, Ekins S, Hatswell A, Hawkins N, Langham S, Marshall D, Sadatsafavi M, Sullivan W, Wilson ECF, Wrightson T. Sampson CJ, et al. Pharmacoeconomics. 2019 Nov;37(11):1355-1369. doi: 10.1007/s40273-019-00819-z. Pharmacoeconomics. 2019. PMID: 31240636 Free PMC article. Review.
Preventing AI From Creating Biochemical Threats.
Urbina F, Lentzos F, Invernizzi C, Ekins S. Urbina F, et al. J Chem Inf Model. 2023 Feb 13;63(3):691-694. doi: 10.1021/acs.jcim.2c01616. Epub 2023 Jan 25. J Chem Inf Model. 2023. PMID: 36696568 Free PMC article.
High-Throughput Phenotypic Screening and Machine Learning Methods Enabled the Selection of Broad-Spectrum Low-Toxicity Antitrypanosomatidic Agents.
Linciano P, Quotadamo A, Luciani R, Santucci M, Zorn KM, Foil DH, Lane TR, Cordeiro da Silva A, Santarem N, B Moraes C, Freitas-Junior L, Wittig U, Mueller W, Tonelli M, Ferrari S, Venturelli A, Gul S, Kuzikov M, Ellinger B, Reinshagen J, Ekins S, Costi MP. Linciano P, et al. J Med Chem. 2023 Nov 23;66(22):15230-15255. doi: 10.1021/acs.jmedchem.3c01322. Epub 2023 Nov 3. J Med Chem. 2023. PMID: 37921561 Free PMC article.
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. 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.
Machine Learning Models Identify New Inhibitors for Human OATP1B1.
Lane TR, Urbina F, Zhang X, Fye M, Gerlach J, Wright SH, Ekins S. Lane TR, et al. Mol Pharm. 2022 Nov 7;19(11):4320-4332. doi: 10.1021/acs.molpharmaceut.2c00662. Epub 2022 Oct 21. Mol Pharm. 2022. PMID: 36269563 Free PMC article.
High Throughput and Computational Repurposing for Neglected Diseases.
Hernandez HW, Soeung M, Zorn KM, Ashoura N, Mottin M, Andrade CH, Caffrey CR, de Siqueira-Neto JL, Ekins S. Hernandez HW, et al. Pharm Res. 2018 Dec 17;36(2):27. doi: 10.1007/s11095-018-2558-3. Pharm Res. 2018. PMID: 30560386 Free PMC article. Review.
Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika.
Mottin M, de Paula Sousa BK, de Moraes Roso Mesquita NC, de Oliveira KIZ, Noske GD, Sartori GR, de Oliveira Albuquerque A, Urbina F, Puhl AC, Moreira-Filho JT, Souza GE, Guido RVC, Muratov E, Neves BJ, Martins da Silva JH, Clark AE, Siqueira-Neto JL, Perryman AL, Oliva G, Ekins S, Andrade CH. Mottin M, et al. J Chem Inf Model. 2022 Dec 26;62(24):6825-6843. doi: 10.1021/acs.jcim.2c00596. Epub 2022 Oct 14. J Chem Inf Model. 2022. PMID: 36239304 Free PMC article.
Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins.
Mottin M, Caesar LK, Brodsky D, Mesquita NCMR, de Oliveira KZ, Noske GD, Sousa BKP, Ramos PRPS, Jarmer H, Loh B, Zorn KM, Foil DH, Torres PM, Guido RVC, Oliva G, Scholle F, Ekins S, Cech NB, Andrade CH, Laster SM. Mottin M, et al. Bioorg Chem. 2022 Mar;120:105649. doi: 10.1016/j.bioorg.2022.105649. Epub 2022 Jan 31. Bioorg Chem. 2022. PMID: 35124513 Free PMC article.
32 results