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NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment.
Afantitis A, Melagraki G, Isigonis P, Tsoumanis A, Varsou DD, Valsami-Jones E, Papadiamantis A, Ellis LA, Sarimveis H, Doganis P, Karatzas P, Tsiros P, Liampa I, Lobaskin V, Greco D, Serra A, Kinaret PAS, Saarimäki LA, Grafström R, Kohonen P, Nymark P, Willighagen E, Puzyn T, Rybinska-Fryca A, Lyubartsev A, Alstrup Jensen K, Brandenburg JG, Lofts S, Svendsen C, Harrison S, Maier D, Tamm K, Jänes J, Sikk L, Dusinska M, Longhin E, Rundén-Pran E, Mariussen E, El Yamani N, Unger W, Radnik J, Tropsha A, Cohen Y, Leszczynski J, Ogilvie Hendren C, Wiesner M, Winkler D, Suzuki N, Yoon TH, Choi JS, Sanabria N, Gulumian M, Lynch I. Afantitis A, et al. Among authors: tropsha a. Comput Struct Biotechnol J. 2020 Mar 7;18:583-602. doi: 10.1016/j.csbj.2020.02.023. eCollection 2020. Comput Struct Biotechnol J. 2020. PMID: 32226594 Free PMC article. Review.
Beware of R(2): Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models.
Alexander DL, Tropsha A, Winkler DA. Alexander DL, et al. Among authors: tropsha a. J Chem Inf Model. 2015 Jul 27;55(7):1316-22. doi: 10.1021/acs.jcim.5b00206. Epub 2015 Jul 9. J Chem Inf Model. 2015. PMID: 26099013 Free PMC article.
We analyze the widely adopted model fit criteria suggested by Golbraikh and Tropsha ( J. Mol. Graphics Modell. 2002 , 20 , 269 - 276 ) in a strict statistical manner. Shortcomings in these criteria are identified, and a clearer and simpler alternative method …
We analyze the widely adopted model fit criteria suggested by Golbraikh and Tropsha ( J. Mol. Graphics Modell. 2002 , 20 , 269 - 276 …
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: tropsha a. 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: tropsha a. 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: tropsha a. 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.
272 results