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Crowdsourced mapping of unexplored target space of kinase inhibitors.
Cichońska A, Ravikumar B, Allaway RJ, Wan F, Park S, Isayev O, Li S, Mason M, Lamb A, Tanoli Z, Jeon M, Kim S, Popova M, Capuzzi S, Zeng J, Dang K, Koytiger G, Kang J, Wells CI, Willson TM; IDG-DREAM Drug-Kinase Binding Prediction Challenge Consortium; Oprea TI, Schlessinger A, Drewry DH, Stolovitzky G, Wennerberg K, Guinney J, Aittokallio T. Cichońska A, et al. Among authors: oprea ti. Nat Commun. 2021 Jun 3;12(1):3307. doi: 10.1038/s41467-021-23165-1. Nat Commun. 2021. PMID: 34083538 Free PMC article.
QSAR without borders.
Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A. Muratov EN, et al. Among authors: oprea ti. Chem Soc Rev. 2020 Jun 7;49(11):3525-3564. doi: 10.1039/d0cs00098a. Epub 2020 May 1. Chem Soc Rev. 2020. PMID: 32356548 Free PMC article. Review.
Interactive exploration of chemical space with Scaffold Hunter.
Wetzel S, Klein K, Renner S, Rauh D, Oprea TI, Mutzel P, Waldmann H. Wetzel S, et al. Among authors: oprea ti. Nat Chem Biol. 2009 Aug;5(8):581-3. doi: 10.1038/nchembio.187. Epub 2009 Jun 28. Nat Chem Biol. 2009. PMID: 19561620
Unexplored therapeutic opportunities in the human genome.
Oprea TI, Bologa CG, Brunak S, Campbell A, Gan GN, Gaulton A, Gomez SM, Guha R, Hersey A, Holmes J, Jadhav A, Jensen LJ, Johnson GL, Karlson A, Leach AR, Ma'ayan A, Malovannaya A, Mani S, Mathias SL, McManus MT, Meehan TF, von Mering C, Muthas D, Nguyen DT, Overington JP, Papadatos G, Qin J, Reich C, Roth BL, Schürer SC, Simeonov A, Sklar LA, Southall N, Tomita S, Tudose I, Ursu O, Vidovic D, Waller A, Westergaard D, Yang JJ, Zahoránszky-Köhalmi G. Oprea TI, et al. Nat Rev Drug Discov. 2018 May;17(5):317-332. doi: 10.1038/nrd.2018.14. Epub 2018 Mar 23. Nat Rev Drug Discov. 2018. PMID: 29472638 Free PMC article. Review.
TCRD and Pharos 2021: mining the human proteome for disease biology.
Sheils TK, Mathias SL, Kelleher KJ, Siramshetty VB, Nguyen DT, Bologa CG, Jensen LJ, Vidović D, Koleti A, Schürer SC, Waller A, Yang JJ, Holmes J, Bocci G, Southall N, Dharkar P, Mathé E, Simeonov A, Oprea TI. Sheils TK, et al. Among authors: oprea ti. Nucleic Acids Res. 2021 Jan 8;49(D1):D1334-D1346. doi: 10.1093/nar/gkaa993. Nucleic Acids Res. 2021. PMID: 33156327 Free PMC article.
A critical overview of computational approaches employed for COVID-19 drug discovery.
Muratov EN , Amaro R , Andrade CH , Brown N , Ekins S , Fourches D , Isayev O , Kozakov D , Medina-Franco JL , Merz KM , Oprea TI , Poroikov V , Schneider G , Todd MH , Varnek A , Winkler DA , Zakharov AV , Cherkasov A , Tropsha A . Muratov EN , et al. Among authors: oprea ti. Chem Soc Rev. 2021 Aug 21;50(16):9121-9151. doi: 10.1039/d0cs01065k. Epub 2021 Jul 2. Chem Soc Rev. 2021. PMID: 34212944 Free PMC article. Review.
Getting Started with the IDG KMC Datasets and Tools.
Kropiwnicki E, Binder JL, Yang JJ, Holmes J, Lachmann A, Clarke DJB, Sheils T, Kelleher KJ, Metzger VT, Bologa CG, Oprea TI, Ma'ayan A. Kropiwnicki E, et al. Among authors: oprea ti. Curr Protoc. 2022 Jan;2(1):e355. doi: 10.1002/cpz1.355. Curr Protoc. 2022. PMID: 35085427 Free PMC article.
CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.
Ackloo S, Al-Awar R, Amaro RE, Arrowsmith CH, Azevedo H, Batey RA, Bengio Y, Betz UAK, Bologa CG, Chodera JD, Cornell WD, Dunham I, Ecker GF, Edfeldt K, Edwards AM, Gilson MK, Gordijo CR, Hessler G, Hillisch A, Hogner A, Irwin JJ, Jansen JM, Kuhn D, Leach AR, Lee AA, Lessel U, Morgan MR, Moult J, Muegge I, Oprea TI, Perry BG, Riley P, Rousseaux SAL, Saikatendu KS, Santhakumar V, Schapira M, Scholten C, Todd MH, Vedadi M, Volkamer A, Willson TM. Ackloo S, et al. Among authors: oprea ti. Nat Rev Chem. 2022 Apr;6(4):287-295. doi: 10.1038/s41570-022-00363-z. Epub 2022 Feb 15. Nat Rev Chem. 2022. PMID: 35783295 Free PMC article.
Toxicology knowledge graph for structural birth defects.
Evangelista JE, Clarke DJB, Xie Z, Marino GB, Utti V, Jenkins SL, Ahooyi TM, Bologa CG, Yang JJ, Binder JL, Kumar P, Lambert CG, Grethe JS, Wenger E, Taylor D, Oprea TI, de Bono B, Ma'ayan A. Evangelista JE, et al. Among authors: oprea ti. Commun Med (Lond). 2023 Jul 17;3(1):98. doi: 10.1038/s43856-023-00329-2. Commun Med (Lond). 2023. PMID: 37460679 Free PMC article.
230 results