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Page 1
Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.
Mol Inform. 2022 Apr;41(4):e2100138. doi: 10.1002/minf.202100138. Epub 2021 Nov 2.
Mol Inform. 2022.
PMID: 34726834
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: afonina va.
Mol Inform. 2021 Dec;40(12):e2100119. doi: 10.1002/minf.202100119. Epub 2021 Aug 24.
Mol Inform. 2021.
PMID: 34427989
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Prediction of Optimal Conditions of Hydrogenation Reaction Using the Likelihood Ranking Approach.
Afonina VA, Mazitov DA, Nurmukhametova A, Shevelev MD, Khasanova DA, Nugmanov RI, Burilov VA, Madzhidov TI, Varnek A.
Afonina VA, et al.
Int J Mol Sci. 2021 Dec 27;23(1):248. doi: 10.3390/ijms23010248.
Int J Mol Sci. 2021.
PMID: 35008674
Free PMC article.
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CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing.
Nugmanov RI, Mukhametgaleev RN, Akhmetshin T, Gimadiev TR, Afonina VA, Madzhidov TI, Varnek A.
Nugmanov RI, et al. Among authors: afonina va.
J Chem Inf Model. 2019 Jun 24;59(6):2516-2521. doi: 10.1021/acs.jcim.9b00102. Epub 2019 May 28.
J Chem Inf Model. 2019.
PMID: 31063394
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