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Просмотр по теме "chemical reactions"

Просмотр по теме "chemical reactions"

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  • Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies 
    Lin A.; Dyubankova N.; Madzhidov T.I.; Nugmanov R.I.; Verhoeven J.; Gimadiev T.R.; Afonina V.A.; Ibragimova Z.; Rakhimbekova A.; Sidorov P.; Gedich A.; Suleymanov R.; Mukhametgaleev R.; Wegner J.; Ceulemans H.; Varnek A. (2021)
    In this paper, we compare the most popular Atom-to-Atom Mapping (AAM) tools: ChemAxon,[1] Indigo,[2] RDTool,[3] NameRXN (NextMove),[4] and RXNMapper[5] which implement different AAM algorithms. An open-source RDTool program ...
  • Cross-validation strategies in QSPR modelling of chemical reactions 
    Rakhimbekova A.; Akhmetshin T.N.; Minibaeva G.I.; Nugmanov R.I.; Gimadiev T.R.; Madzhidov T.I.; Baskin I.I.; Varnek A. (2021)
    In this article, we consider cross-validation of the quantitative structure-property relationship models for reactions and show that the conventional k-fold cross-validation (CV) procedure gives an ‘optimistically’ biased ...
  • Reaction Data Curation I: Chemical Structures and Transformations Standardization 
    Gimadiev T.R.; Lin A.; Afonina V.A.; Batyrshin D.; Nugmanov R.I.; Akhmetshin T.; Sidorov P.; Duybankova N.; Verhoeven J.; Wegner J.; Ceulemans H.; Gedich A.; Madzhidov T.I.; Varnek A. (2021)
    The quality of experimental data for chemical reactions is a critical consideration for any reaction-driven study. However, the curation of reaction data has not been extensively discussed in the literature so far. Here, ...
  • Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach 
    Madzhidov T.; Gimadiev T.; Malakhova D.; Nugmanov R.; Baskin I.; Antipin I.; Varnek A. (2017)
    © 2017, Pleiades Publishing, Ltd. By the structural representation of a chemical reaction in the form of a condensed graph a model allowing the prediction of rate constants (logk) of Diels–Alder reactions performed in ...

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