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Cross-validation strategies in QSPR modelling of chemical reactions.
Rakhimbekova A, Akhmetshin TN, Minibaeva GI, Nugmanov RI, Gimadiev TR, Madzhidov TI, Baskin II, Varnek A. Rakhimbekova A, et al. Among authors: akhmetshin tn. SAR QSAR Environ Res. 2021 Mar;32(3):207-219. doi: 10.1080/1062936X.2021.1883107. Epub 2021 Feb 19. SAR QSAR Environ Res. 2021. PMID: 33601989 Free article.
Reaction Data Curation I: Chemical Structures and Transformations Standardization.
Gimadiev TR, Lin A, Afonina VA, Batyrshin D, Nugmanov RI, Akhmetshin T, Sidorov P, Duybankova N, Verhoeven J, Wegner J, Ceulemans H, Gedich A, Madzhidov TI, Varnek A. Gimadiev TR, et al. Among authors: akhmetshin t. Mol Inform. 2021 Dec;40(12):e2100119. doi: 10.1002/minf.202100119. Epub 2021 Aug 24. Mol Inform. 2021. PMID: 34427989