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Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.
Lin A, Dyubankova N, Madzhidov TI, Nugmanov RI, Verhoeven J, Gimadiev TR, Afonina VA, Ibragimova Z, Rakhimbekova A, Sidorov P, Gedich A, Suleymanov R, Mukhametgaleev R, Wegner J, Ceulemans H, Varnek A. Lin A, et al. Among authors: gimadiev tr. Mol Inform. 2022 Apr;41(4):e2100138. doi: 10.1002/minf.202100138. Epub 2021 Nov 2. Mol Inform. 2022. PMID: 34726834 Free article.
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: gimadiev tr. 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. Mol Inform. 2021 Dec;40(12):e2100119. doi: 10.1002/minf.202100119. Epub 2021 Aug 24. Mol Inform. 2021. PMID: 34427989
16 results