Varnek A - Search Results

1

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. Among authors: varnek a. Int J Mol Sci. 2021 Dec 27;23(1):248. doi: 10.3390/ijms23010248. Int J Mol Sci. 2021. PMID: 35008674 Free PMC article.

2

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules.

Glavatskikh M, Madzhidov T, Solov'ev V, Marcou G, Horvath D, Graton J, Le Questel JY, Varnek A. Glavatskikh M, et al. Among authors: varnek a. Mol Inform. 2016 Feb;35(2):70-80. doi: 10.1002/minf.201500116. Epub 2015 Nov 25. Mol Inform. 2016. PMID: 27491792

3

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds.

Glavatskikh M, Madzhidov T, Solov'ev V, Marcou G, Horvath D, Varnek A. Glavatskikh M, et al. Among authors: varnek a. Mol Inform. 2016 Dec;35(11-12):629-638. doi: 10.1002/minf.201600070. Epub 2016 Aug 16. Mol Inform. 2016. PMID: 27526670

4

Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis.

Lin AI, Madzhidov TI, Klimchuk O, Nugmanov RI, Antipin IS, Varnek A. Lin AI, et al. Among authors: varnek a. J Chem Inf Model. 2016 Nov 28;56(11):2140-2148. doi: 10.1021/acs.jcim.6b00319. Epub 2016 Nov 8. J Chem Inf Model. 2016. PMID: 27783508

5

Structure-reactivity modeling using mixture-based representation of chemical reactions.

Polishchuk P, Madzhidov T, Gimadiev T, Bodrov A, Nugmanov R, Varnek A. Polishchuk P, et al. Among authors: varnek a. J Comput Aided Mol Des. 2017 Sep;31(9):829-839. doi: 10.1007/s10822-017-0044-3. Epub 2017 Jul 27. J Comput Aided Mol Des. 2017. PMID: 28752345 Free article.

6

Mapping of the Available Chemical Space versus the Chemical Universe of Lead-Like Compounds.

Lin A, Horvath D, Afonina V, Marcou G, Reymond JL, Varnek A. Lin A, et al. Among authors: varnek a. ChemMedChem. 2018 Mar 20;13(6):540-554. doi: 10.1002/cmdc.201700561. Epub 2018 Jan 29. ChemMedChem. 2018. PMID: 29154440

7

Assessment of tautomer distribution using the condensed reaction graph approach.

Gimadiev TR, Madzhidov TI, Nugmanov RI, Baskin II, Antipin IS, Varnek A. Gimadiev TR, et al. Among authors: varnek a. J Comput Aided Mol Des. 2018 Mar;32(3):401-414. doi: 10.1007/s10822-018-0101-6. Epub 2018 Jan 29. J Comput Aided Mol Des. 2018. PMID: 29380104

8

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria.

Glavatskikh M, Madzhidov T, Baskin II, Horvath D, Nugmanov R, Gimadiev T, Marcou G, Varnek A. Glavatskikh M, et al. Among authors: varnek a. Mol Inform. 2018 Sep;37(9-10):e1800056. doi: 10.1002/minf.201800056. Epub 2018 Jul 24. Mol Inform. 2018. PMID: 30039933

9

Predictive Models for Kinetic Parameters of Cycloaddition Reactions.

Glavatskikh M, Madzhidov T, Horvath D, Nugmanov R, Gimadiev T, Malakhova D, Marcou G, Varnek A. Glavatskikh M, et al. Among authors: varnek a. Mol Inform. 2019 Jan;38(1-2):e1800077. doi: 10.1002/minf.201800077. Epub 2018 Aug 22. Mol Inform. 2019. PMID: 30134047

10

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis.

Gimadiev T, Madzhidov T, Tetko I, Nugmanov R, Casciuc I, Klimchuk O, Bodrov A, Polishchuk P, Antipin I, Varnek A. Gimadiev T, et al. Among authors: varnek a. Mol Inform. 2019 Apr;38(4):e1800104. doi: 10.1002/minf.201800104. Epub 2018 Nov 23. Mol Inform. 2019. PMID: 30468317

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