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Page 1
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.
Correction: 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 8;49(11):3716. doi: 10.1039/d0cs90041a. Chem Soc Rev. 2020. PMID: 32441715
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.
Surrogate data--a secure way to share corporate data.
Tetko IV, Abagyan R, Oprea TI. Tetko IV, et al. Among authors: oprea ti. J Comput Aided Mol Des. 2005 Sep-Oct;19(9-10):749-64. doi: 10.1007/s10822-005-9013-3. Epub 2005 Nov 3. J Comput Aided Mol Des. 2005. PMID: 16267691
Systems chemical biology.
Oprea TI, Tropsha A, Faulon JL, Rintoul MD. Oprea TI, et al. Nat Chem Biol. 2007 Aug;3(8):447-50. doi: 10.1038/nchembio0807-447. Nat Chem Biol. 2007. PMID: 17637771 Free PMC article.
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.
Computational systems chemical biology.
Oprea TI, May EE, Leitão A, Tropsha A. Oprea TI, et al. Methods Mol Biol. 2011;672:459-88. doi: 10.1007/978-1-60761-839-3_18. Methods Mol Biol. 2011. PMID: 20838980 Free PMC article. Review.
The significance of acid/base properties in drug discovery.
Manallack DT, Prankerd RJ, Yuriev E, Oprea TI, Chalmers DK. Manallack DT, et al. Among authors: oprea ti. Chem Soc Rev. 2013 Jan 21;42(2):485-96. doi: 10.1039/c2cs35348b. Chem Soc Rev. 2013. PMID: 23099561 Free PMC article. Review.
230 results