Publications\Chemoinformatics and Molecular Modeling Laboratory - Kazan (Volga region) Federal University
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Publications

2014

  •  Madzhidov, T.I. Dimethyl selenide complexes with compounds of Group IIIA elements: electron density redistribution and interaction energy partitioning / T.I. Madzhidov, G.A. Chmutova // Russ. Chem. Bull. – 2014. –V. 63, Is. 1. –Р. 43–53.
  •  Madzhidov, T. I. Structure– Reactivity Relationships in Terms of the Condensed Graphs of Reactions/ T. I. Madzhidov, P. G. Polishchuk, R. I. Nugmanov, A. V. Bodrov, A. I. Lin, I. I. Baskin, A. A. Varnek, I. S. Antipin // Russian Journal of Organic Chemistry. – 2014. – V.50, No. 4 –Р. 459–463.  

2015

  •  Elhabiri, M. Electrochemical Properties of Substituted 2-Methyl-1,4-Naphthoquinones: Redox Behavior Predictions/ M.Elhabiri, P.Sidorov, E. Cesar-Rodo, G.Marcou, D.A.Lanfranchi, E.Davioud-Charvet, D. Horvath, A. Varnek // Chem. Eur. J. – 2015. – V. 21, Is. 8. – P. 3415–3424.
  •  Sitnikov, G.V. Continuous indicator fields: a novel universal type of molecular fields / G.V. Sitnikov, N.I. Zhokhova,Yu.A. Ustynyuk, A. Varnek, I.I. Baskin //J. Comput. Aided. Mol. Des. – 2015. – V. 29, Is. 3. – P. 233–247.
  • Stepanov, A. Synthesis and aggregation properties of new biodegradable amphiphilic derivatives of p-tert-butylphenol for green separation of Gd(III) ions / A. Stepanov, E. Vasilieva, F. Valeeva, J. Elistratova, A. Mustafina, L. Zakharova, R. Amirov, V. Morozov, S. Kleshnina, S. Solovyeva, I. Rizvanov, I. Antipin, A. Konovalov // Colloids and Surfaces A: Physicochemical and Engineering Aspects. – 2015. - V. 480. - P. 343-350.
  • Burilov, V.A. 'Click chemistry' in the synthesis of new amphiphilic 1,3-alternatethiacalixarenes / V.A. Burilov, R.I. Nugmanov, R.I.Ibragomova, S.E. Solovieva, I.S. Antipin // Mendeleev Commun. - 2015. - V.25. - P.1-4
  • Madzhidov T.I. Structure-reactivity relationship in bimolecular elimination reactions based on the condensed graph of a reaction / T. I. Madzhidov, A. V. Bodrov, T. R. Gimadiev, R. I. Nugmanov, I. S. Antipin, A. A. Varnek // Journal of Structural Chemistry. - 2015. -V. 56. - Is. 7. - Pp. 1227-1234. 
  • Burilov, V.A. New amphiphilic bowl-shaped receptors on the basis of calix[4]arenes in cone conformation: synthesis, Self-aggregation and eosin Y dye binding / V.A. Burilov, G.A. Fatyhova, D.A. Mironova, S.E. Solovieva, I.S. Antipin // Macroheterocycles. - 2015. - Vol.4., Is.8. - Pp.409-414.
  • Burilov, V. Thiacalix[4]arene-functionalized vesicles as phosphorescent indicators for pyridoxine detection in aqueous solution / V. Burilov, D. Mironova, R. Ibragimova, S. Solovieva, I. Antipin, B. König // RSC Advances. – 2015. – V.5. – P. 101177-101185
  • Sharafutdinova, D.R. Composition of thiacalix[4]arene complexes with monovalent metal ions in the gas phase: MALDI mass spectrometry / D.R. Sharafutdinova, O.B. Bazanova, A.A. Murav´ev, S.E. Solov´eva, I.S. Antipin, A.I. Konovalov // Russian Chemical Bulletin. - 2015. - Vol. 64, Is. 8. - Pp. 1823–1828.

2016

  • Marcou, G. Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks / G. Marcou, D. Horvath,  A. Varnek // J. Chem. Inf. Model. - 2016. - V. 56, Is.1. - P. 6–11.
  • Ovsyannikov, A. S. Molecular tectonics: dimensionality and geometry control of silver coordination networks based on pyrazolyl appended thiacalixarenes / A. S. Ovsyannikov,  M. H. Noamane, R. Abidi, S. Ferlay, S. E. Solovieva, I. S. Antipin,  A. I. Konovalov,   N. Kyritsakas, M. W. Hosseini //CRYSTENGCOMM. - 2016. - Vol.18, Is.5. - Pp. 691-703.
  • Glavatskikh, M. Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules / M. Glavatskikh, T. Madzhidov, V. Solov'ev, G. Marcou, D. Horvath, J. Graton, J.-Y. Le Questel, A. Varnek // Molecular Informatics. - 2016. - V. 35, Is. 2. - Pp. 70-80.
  • Muravev, A. Thiacalix[4]monocrowns with terpyridine functional groups as new structural units for luminescent polynuclear lanthanide complexes / A. Muravev, F. Galieva, O. Bazanova, D. Sharafutdinova, S. Solovieva, I. Antipin, A. Konovalov // Supramolecular Chemistry. - 2016. - Vol. 28 , Iss. 5-6. - Pp. 589-600.
  • Ovsyannikov, A.S. Molecular tectonics: silver coordination networks based on tetramercaptothiacalix[4]arene in 1,3-alternate conformation bearing four nitrile groups / A.S. Ovsyannikov, M.H. Noamane,  R. Abidi,  S. Ferlay, S.E. Solovieva, I.S. Antipin, A.I. Konovalov, N. Kyritsakas,  M. W. Hosseini // CrystEngComm - 2016. - Vol. 18, Is. 5. - Pp. 691-703.
  • Burilov, V.A. Colloidal stability and photophysical characteristics of luminesent silica nanoparticles modified with various nitrogen/oxygen-containing trialkoxysilanes / V.A. Burilov, A.T. Latypova, R.A. Safiullin, I.S. Antipin //  Russian Journal of General Chemistry. - 2016. - Vol. 86, Is. 3. - Pp. 661-667.
  • Burilov, V. Clickable thiacalix[4]arene derivatives bearing polymerizable 1,3-butadiyne fragments: synthesis and incorporation into polydiacetylene vesicles / V. Burilov, A. Valiyakhmetova, D. Mironova, R. Safiullin, M. Kadirov, K. Ivshin, O. Kataeva, S. Solovieva, I. S. Antipin // RSC Adv. – 2016. – V. 6. – P. 44873-44877. 
  • Baskin, I.I. A renaissance of neural networks in drug discovery / I.I. Baskin, D. Winkler, I.V. Tetko // Expert Opinion on Drug Discovery. - 2016. - Vol.11, Is. 8. - Pp. 785-795.
  • Smirnov, I.V. Extraction of cesium and americium with p-alkylcalix[8]arenes from alkaline solutions / I.V. Smirnov, E.S. Stepanova, M.Yu. Tyupina,  N.M.  Ivenskaya,  S.R. Zaripov,  S.R. Kleshnina,  S.E.  Solov'eva, I.S. Antipin // Radiochemistry. - 2016. - Vol. 58, Is. 4. - Pp. 381–388.
  • Khafizov, N. R. Quantum chemical calculation of exchange interactions in supramolecularly arranged N, N'‐dioxy‐2, 6‐diazaadamantane organic biradical / N. R. Khafizov, T. I. Madzhidov, O. N. Kadkin, R. Tamura, I. S. Antipin // International Journal of Quantum Chemistry. – 2016. – Vol. 116, Is. 14. – №. 14. – Pp. 1064-1070.
  • Polishchuk, P. Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis / P. Polishchuk, O. Tinkov, T. Khristova, L. Ognichenko, A. Kosinskaya, A. Varnek, V. Kuz'min //Journal of Chemical Information and Modeling. – 2016. – Vol. 56, Is.8. – №. 8. – Pp. 1455-1469.
  • Gaspar, H. A. Generative Topographic Mapping Approach to Chemical Space Analysis / H. A. Gaspar, P. Sidorov, D. Horvath, I. I. Baskin, G. Marcou, A. Varnek //Frontiers in Molecular Design and Chemical Information Science-Herman Skolnik Award Symposium 2015: Jürgen Bajorath. - Chapter 11. – American Chemical Society, 2016. – Pp. 211-241.
  • Gaspar ,H. A. Visualization of a Multidimensional Des­criptor Space / H. A. Gaspar, I. I. Baskin, A. Varnek // Frontiers in Molecular Design and Chemical Information Science-Herman Skolnik Award Symposium 2015: Jürgen Bajorath. – Chapter 12. - American Chemical Society, 2016. – Pp. 243-267.
  • Glavatskikh, M. Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds / M. Glavatskikh, T. Madzhidov, V. Solov'ev, G. Marcou, D. Horvath, A. Varnek //Molecular Informatics. – 2016. – Vol. 35, Is. №. 11-12. – Pp. 629-638.
  • Burilov, V. Interactions of New bis-Ammonium Thiacalix [4] arene Derivatives in 1, 3-Alternate Stereoisomeric Form with Bovine Serum Albumin /  V. Burilov, D. A. Mironova, R. R. Ibragimova, S. E. Solovieva, I. S. Antipin //BioNanoScience. – 2016. – Vol. 6, Is. 4. – Pp. 427-430.
  • Gimadiev, T. R. Generative Topographic Mapping Approach to Modeling and Chemical Space Visualization of Human Intestinal Transporters / T.R. Gimadiev, T.I. Madzhidov, G. Marcou, A. Varnek //BioNanoScience. – 2016. – Vol. 6, Is. 4. – Pp. 464-472.
  • Lin, A. I. Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis / A. I. Lin, T. I. Madzhidov, O. Klimchuk, R. I. Nugmanov, I. S. Antipin, lexandre Varnek //Journal of Chemical Information and Modeling. – 2016. – Vol. 56, Is. 11. – Pp. 2140-2148.

2017

  • Karavan, M. D. Micelle mediated extraction of americium and europium by calix [4] arene phosphine oxides from nitric acid media / M. D. Karavan, I. V. Smirnov, S. R. Kleshnina, S. E. Solovieva, M. K. Kadirov, I. S. Antipin, R. A. Safiullin, S. Yu. Gorbacheva, A. P. Novikov //Journal of Radioanalytical and Nuclear Chemistry. – 2017. – Vol. 311, Is. 1. – Pp. 599-609.
  • Polishchuk, P. Structure–reactivity modeling using mixture-based representation of chemical reactions / P. Polishchuk, T. Madzhidov, T. Gimadiev, A. Bodrov, R. Nugmanov, A. Varnek // Journal of Computer-Aided Molecular Design. - 2017. - P.1-11. - URL: https://link.springer.com/article/10.1007%2Fs10822-017-0044-3
  • Madzhidov, T.  Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach / T. Madzhidov, T. Gimadiev, D.A. Malakhova, R. Nugmanov, I.I. Baskin, I.S. Antipin, A. Varnek // Journal of Structural Chemistry. - 2017. - Vol.58, Is.4. - P.650-656.
  • Klimenko, K. Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents / K. Klimenko, S. Lyakhov, M. Shibinskaya, A. Karpenko, G. Marcou, D. Horvath, M. Zenkova, E. Goncharova, R. Amirkhanov, A. Krysko, S. Andronati, I. Levandovskiy, P. Polishchuk, V.E. Kuz'min, A. Varnek // Bioorganic and Medicinal Chemistry Letters. - 2017. - Vol.27, Is.16. - P.3915-3919.
  • Baskin, I.I. Predictive cartography of metal binders using generative topographic mapping / I.I. Baskin, V. Solov'ev, A.A. Bagatur’yants, A. Varnek // Journal of Computer-Aided Molecular Design. - 2017. - Vol.31, Is.8. - P.701-714.
  • Sidorov, P. QSAR modeling and chemical space analysis of antimalarial compounds / P. Sidorov, B. Viira, E. Davioud-Charvet, U. Maran, G. Marcou, D. Horvath, A. Varnek // Journal of Computer-Aided Molecular Design. - 2017. - Vol.31, Is.5. - P.441-451.
  • Zhokhova, N.I. Energy-Based Neural Networks as a Tool for Harmony-Based Virtual Screening / N.I. Zhokhova, I.I. Baskin // Molecular Informatics. - 2017. - URL: http://onlinelibrary.wiley.com/doi/10.1002/minf.201700054/abstract
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