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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.
QSAR modeling using chirality descriptors derived from molecular topology.
Golbraikh A, Tropsha A. Golbraikh A, et al. Among authors: tropsha a. J Chem Inf Comput Sci. 2003 Jan-Feb;43(1):144-54. doi: 10.1021/ci025516b. J Chem Inf Comput Sci. 2003. PMID: 12546547
To circumvent this problem, we recently introduced chirality descriptors derived from molecular graphs and applied them in QSAR studies of ecdysteroids (Golbraikh A.; Bonchev, D.; Tropsha, A. J. Chem. Inf. Comput. Sci. 2001,41, 147-158). In this paper, we ext …
To circumvent this problem, we recently introduced chirality descriptors derived from molecular graphs and applied them in QSAR studies of e …
Rational selection of training and test sets for the development of validated QSAR models.
Golbraikh A, Shen M, Xiao Z, Xiao YD, Lee KH, Tropsha A. Golbraikh A, et al. Among authors: tropsha a. J Comput Aided Mol Des. 2003 Feb-Apr;17(2-4):241-53. doi: 10.1023/a:1025386326946. J Comput Aided Mol Des. 2003. PMID: 13677490
Using k nearest neighbors (kNN) variable selection QSAR method for the analysis of several datasets, we have demonstrated recently that the widely accepted leave-one-out (LOO) cross-validated R2 (q2) is an inadequate characteristic to assess the predictive ability of the models [ …
Using k nearest neighbors (kNN) variable selection QSAR method for the analysis of several datasets, we have demonstrated recently that the …
278 results