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Dual Use of Artificial Intelligence-powered Drug Discovery.
Urbina F, Lentzos F, Invernizzi C, Ekins S. Urbina F, et al. Nat Mach Intell. 2022 Mar;4(3):189-191. doi: 10.1038/s42256-022-00465-9. Epub 2022 Mar 7. Nat Mach Intell. 2022. PMID: 36211133 Free PMC article.
AI in drug discovery: A wake-up call.
Urbina F, Lentzos F, Invernizzi C, Ekins S. Urbina F, et al. Drug Discov Today. 2023 Jan;28(1):103410. doi: 10.1016/j.drudis.2022.103410. Epub 2022 Oct 18. Drug Discov Today. 2023. PMID: 36270472 Free PMC article.
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.
Combining DELs and machine learning for toxicology prediction.
Blay V, Li X, Gerlach J, Urbina F, Ekins S. Blay V, et al. Drug Discov Today. 2022 Nov;27(11):103351. doi: 10.1016/j.drudis.2022.103351. Epub 2022 Sep 9. Drug Discov Today. 2022. PMID: 36096360 Free PMC article. Review.
A teachable moment for dual-use.
Urbina F, Lentzos F, Invernizzi C, Ekins S. Urbina F, et al. Nat Mach Intell. 2022 Jul;4(7):607. doi: 10.1038/s42256-022-00511-6. Epub 2022 Jul 12. Nat Mach Intell. 2022. PMID: 36393980 Free PMC article. No abstract available.
Multiple approaches to repurposing drugs for neuroblastoma.
Rank L, Puhl AC, Havener TM, Anderson E, Foil DH, Zorn KM, Monakhova N, Riabova O, Hickey AJ, Makarov V, Ekins S. Rank L, et al. Bioorg Med Chem. 2022 Nov 1;73:117043. doi: 10.1016/j.bmc.2022.117043. Epub 2022 Oct 4. Bioorg Med Chem. 2022. PMID: 36208544 Free PMC article.
CATMoS: Collaborative Acute Toxicity Modeling Suite.
Mansouri K, Karmaus AL, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, Bhattacharya S, Bastos JV, Boyd S, Brown JB, Capuzzi SJ, Chushak Y, Ciallella H, Clark AM, Consonni V, Daga PR, Ekins S, Farag S, Fedorov M, Fourches D, Gadaleta D, Gao F, Gearhart JM, Goh G, Goodman JM, Grisoni F, Grulke CM, Hartung T, Hirn M, Karpov P, Korotcov A, Lavado GJ, Lawless M, Li X, Luechtefeld T, Lunghini F, Mangiatordi GF, Marcou G, Marsh D, Martin T, Mauri A, Muratov EN, Myatt GJ, Nguyen DT, Nicolotti O, Note R, Pande P, Parks AK, Peryea T, Polash AH, Rallo R, Roncaglioni A, Rowlands C, Ruiz P, Russo DP, Sayed A, Sayre R, Sheils T, Siegel C, Silva AC, Simeonov A, Sosnin S, Southall N, Strickland J, Tang Y, Teppen B, Tetko IV, Thomas D, Tkachenko V, Todeschini R, Toma C, Tripodi I, Trisciuzzi D, Tropsha A, Varnek A, Vukovic K, Wang Z, Wang L, Waters KM, Wedlake AJ, Wijeyesakere SJ, Wilson D, Xiao Z, Yang H, Zahoranszky-Kohalmi G, Zakharov AV, Zhang FF, Zhang Z, Zhao T, Zhu H, Zorn KM, Casey W, Kleinstreuer NC. Mansouri K, et al. Environ Health Perspect. 2021 Apr;129(4):47013. doi: 10.1289/EHP8495. Epub 2021 Apr 30. Environ Health Perspect. 2021. PMID: 33929906 Free PMC article.
Recent advances in drug repurposing using machine learning.
Urbina F, Puhl AC, Ekins S. Urbina F, et al. Curr Opin Chem Biol. 2021 Dec;65:74-84. doi: 10.1016/j.cbpa.2021.06.001. Epub 2021 Jul 16. Curr Opin Chem Biol. 2021. PMID: 34274565 Free PMC article. Review.
The Commoditization of AI for Molecule Design.
Urbina F, Ekins S. Urbina F, et al. Artif Intell Life Sci. 2022 Dec;2:100031. doi: 10.1016/j.ailsci.2022.100031. Epub 2022 Jan 24. Artif Intell Life Sci. 2022. PMID: 36211981 Free PMC article.
31 results