Journal of Computer-Aided Molecular Designжурнал

Статьи, опубликованные в журнале

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  • 2020 A noncanonical binding site of linezolid revealed via molecular dynamics simulations
  • Makarov G.I., Makarova T.M.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 34, с. 281-291 DOI
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  • 2020 The role of human in the loop: lessons from D3R challenge 4
  • Stroganov Oleg V., Novikov Fedor N., Medvedev Michael G., Dmitrienko Artem O., Gerasimov Igor, Svitanko Igor V., Chilov Ghermes G.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 34, № 2, с. 121-130 DOI
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  • 2018 Assessment of tautomer distribution using the condensed reaction graph approach
  • Gimadiev T.R., Madzhidov T.I., Nugmanov R.I., Baskin I.I., Antipin I.S., Varnek A.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 32, № 3, с. 401-414 DOI
• • 2017 Predictive cartography of metal binders using generative topographic mapping
  • Baskin Igor I., Solov’ev Vitaly P., Bagatur’yants Alexander A., Alexandre Varnek
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland) DOI
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  • 2017 Predictive cartography of metal binders using generative topographic mapping
  • Baskin I.I., Solov’ev V.P., Bagatur’yants A.A., Varnek A.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 31, с. 701-714 DOI
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  • 2016 Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields
  • Kamath G., Kurnikov I., Fain B., Leontyev I., Illarionov A., Butin O., Olevanov M., Pereyaslavets L.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 30, № 11, с. 977-988
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  • 2016 Side chain flexibility and the pore dimensions in the GABAA receptor
  • Rossokhin Alexey V., Zhorov Boris S.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 30, № 7, с. 559-567 DOI
• • 2014 Continuous Indicator Fields – A Novel Universal Type of Molecular Fields
  • Sitnikov G.V., Zhokhova N.I., Ustynyuk Yu A., Varnek A., Baskin I.I.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland) DOI
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  • 2014 Impact of distance-based metric learning on classification and visualization model performance and structure–activity landscapes
  • Kireeva Natalia V., Ovchinnikova Svetlana I., Kuznetsov Sergey L., Kazennov Andrey M., Tsivadze Aslan Yu
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 28, № 2, с. 61-73 DOI
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  • 2014 Molecular dynamics modeling the synthetic and biological polymers interactions pre-studied via docking: anchors modified polyanions interference with the HIV-1 fusion mediator
  • Tsvetkov Vladimir B., Serbin Alexander V.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 28, № 6, с. 647-673 DOI
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  • 2014 QSPR Ensemble Modelling of the 1:1 and 1:2 Complexation of Co2+, Ni2+, and Cu2+ with Organic Ligands. Relationships between Stability Constants
  • Solov’ev V., Varnek A., Tsivadze A.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 28, № 5, с. 549-564 DOI
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  • 2013 The continuous molecular fields approach to building 3D-QSAR models
  • Baskin Igor I., Zhokhova Nelly I.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 27, № 5, с. 427-442 DOI
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  • 2012 A novel view of modelling interactions between synthetic and biological polymers via docking
  • Tsvetkov Vladimir B., Serbin Alexander V.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 26, № 12, с. 1369-1388 DOI
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  • 2011 Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
  • Sushko I., Novotarskyi S., Koerner R., Pandey A.K., Rupp M., Teetz W., Brandmaier S., Abdelaziz A., Prokopenko V.V., Tanchuk V.Y., Todeschini R., Varnek A., Marcou G., Ertl P., Potemkin V., Grishina M., Gasteiger J., Schwab C., Baskin I.I., Palyulin V.A., Radchenko E.V., Welsh W.J., Kholodovych V., Chekmarev D., Cherkasov A., Aires-de-Sousa J., Zhang Q.Y., Bender A, Nigsch F., Patiny L., Williams A., Tkachenko V., Tetko I.V.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 25, № 6, с. 533-554 DOI
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  • 2006 Association of transmembrane helices: what determines assembling of a dimer
  • Efremov R.G., Vereshaga Y.A., Volynsky P.E., Nolde D.E., Arseniev A.S.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 20, № 1, с. 27-45
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  • 2005 A very large diversity space of synthetically accessible compounds for use with drug design programs
  • Nikitin S., Zaitseva N., Demina O., Solovieva V., Mazin E., Mikhalev S., Smolov M., Rubinov A., Vlasov P., Lepikhin D., Khachko D., Fokin V., Queen C., Zosimov V.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 19, № 1, с. 47-63
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  • 2005 A very large diversity space of synthetically accessible compounds for use with drug design programs
  • Nikitin S., Zaitseva N., Demina O., Solovieva V., Mazin E., Mikhalev S., Smolov M., Rubinov A., Vlasov P., Lepikhin D., Khachko D., Fokin V., Queen C., Zosimov V.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 19, № 1, с. 47-63
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  • 2005 Substructural Fragments: An Universal Language to Encode Reactions, Molecular and Supramolecular Structures
  • Varnek A., Fourches D., Hoonakker F., Solov’ev V.P.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 19, № 9-10, с. 693-703 DOI
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  • 2005 Virtual computational chemistry laboratory - design and description
  • Tetko I.V., Gasteiger J., Todeschini R., Mauri A., Livingstone D., Ertl P., Palyulin V., Radchenko E., Zefirov N.S., Makarenko A.S., Tanchuk V.Y., Prokopenko V.V.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 19, № 6, с. 453-463 DOI
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  • 2004 affinity statistical score – a knowledge-based force-field model of interaction derived from the PDB Journal of Computer-Aided Molecular Design
  • Ozrin V.D., Subbotin M.V., Nikitin S.M.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 18, № 4, с. 261- 270
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  • 2003 A novel scoring function for molecular docking
  • Muryshev A.E., Tarasov D.N., Butygin A.V., Butygina O.Y., Aleksandrov A.B., Nikitin S.M.
  • в журнале Journal of Computer-Aided Molecular Design, издательство Springer Nature (Switzerland), том 17, № 9, с. 597-605