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ORCIDVladimir A. Palyulin
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2020 – today
- 2024
[j27]Arslan R. Shaimardanov
, Dmitry A. Shulga, Vladimir A. Palyulin:
Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function? J. Comput. Chem. 45(21, August): 1806-1820 (2024)- 2023
- [j26]Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin:
On hidden anisotropy of formally charged fragments. J. Comput. Chem. 44(13): 1312-1315 (2023)
2010 – 2019
- 2019
- [j25]Anastasia A. Nikitina, Alexey A. Orlov, Liubov I. Kozlovskaya, Vladimir A. Palyulin, Dmitry I. Osolodkin:
Enhanced taxonomy annotation of antiviral activity data from ChEMBL. Database J. Biol. Databases Curation 2019: bay139 (2019) - [j24]Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin:
Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity. J. Chem. Inf. Model. 59(4): 1434-1443 (2019) - [j23]Vladimir P. Berishvili, Valentin O. Perkin, Andrew E. Voronkov, Eugene V. Radchenko, Riyaz Syed, Venkata Ramana Reddy Chittireddy, Viness Pillay, Pradeep Kumar, Yahya E. Choonara, Ahmed Kamal, Vladimir A. Palyulin:
Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors. J. Chem. Inf. Model. 59(8): 3519-3532 (2019) - 2018
- [j22]Ekaterina A. Sosnina, Dmitry I. Osolodkin, Eugene V. Radchenko, Sergey B. Sosnin, Vladimir A. Palyulin:
Influence of Descriptor Implementation on Compound Ranking Based on Multiparameter Assessment. J. Chem. Inf. Model. 58(5): 1083-1093 (2018) - 2014
- [j21]Sergey B. Sosnin, Vladimir A. Palyulin, Nikolai S. Zefirov:
A new software for fragment-based QSAR and its applications. J. Cheminformatics 6(S-1): 11 (2014) - 2013
- [j20]Ahmed Abdelaziz, Alexander Safanyaev, Vladimir A. Palyulin, Igor V. Tetko:
Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators. J. Cheminformatics 5(S-1): 51 (2013) - 2012
- [j19]Dmitry I. Osolodkin, Liubov I. Kozlovskaya, Galina G. Karganova, Evgenia V. Dueva, Vladimir A. Palyulin, Nikolai S. Zefirov, Vladimir M. Pentkovski:
Computational studies of flaviviruses: approaching to novel fusion inhibitors. J. Cheminformatics 4(S-1): 29 (2012) - 2011
- [j18]Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini, Alexandre Varnek, Gilles Marcou, Peter Ertl, Vladimir Potemkin, Maria A. Grishina, Johann Gasteiger, Christof H. Schwab, Igor I. Baskin, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa, Qing-You Zhang, Andreas Bender, Florian Nigsch, Luc Patiny, Antony J. Williams, Valery Tkachenko, Igor V. Tetko:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 25(6): 533-554 (2011) - [j17]Vladimir A. Palyulin, Dmitry I. Osolodkin, Nikolai S. Zefirov:
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches. J. Cheminformatics 3(S-1): 17 (2011) - [j16]Iurii Sushko, Anil Kumar Pandey, Sergii Novotarskyi, Robert Körner, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini, Alexandre Varnek, Gilles Marcou, Peter Ertl, Vladimir Potemkin, Maria A. Grishina, Johann Gasteiger, Igor I. Baskin, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa, Qing-You Zhang, Andreas Bender, Florian Nigsch, Luc Patiny, Antony J. Williams, Valery Tkachenko, Igor V. Tetko:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 3(S-1): 20 (2011) - 2010
- [j15]Vladimir A. Palyulin, Eugene V. Radchenko, Dmitry I. Osolodkin, Vladimir I. Chupakhin, Nikolai S. Zefirov:
Ionotropic GABA receptors: modelling and design of selective ligands. J. Cheminformatics 2(S-1): 49 (2010)
2000 – 2009
- 2009
- [j14]Polina V. Oliferenko, Alexander A. Oliferenko, Gennadiy Poda, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky:
New Developments in Hydrogen Bonding Acidity and Basicity of Small Organic Molecules for the Prediction of Physical and ADMET Properties. Part 2. The Universal Solvation Equation. J. Chem. Inf. Model. 49(3): 634-646 (2009) - [p1]Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov:
Neural Networks in Building QSAR Models. Artificial Neural Networks 2009: 133-154 - 2008
- [j13]Olexander Yakovenko, Alexander A. Oliferenko, Volodymyr G. Bdzhola, Vladimir A. Palyulin, Nikolai S. Zefirov:
Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system. J. Comput. Chem. 29(8): 1332-1343 (2008) - 2007
- [j12]Andrey Melnikov, Vladimir A. Palyulin, Nikolai S. Zefirov:
Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs. J. Chem. Inf. Model. 47(6): 2077-2088 (2007) - 2005
- [j11]Igor V. Tetko, Johann Gasteiger, Roberto Todeschini, Andrea Mauri, David J. Livingstone, Peter Ertl, Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov, Alexander S. Makarenko, Vsevolod Yu. Tanchuk, Volodymyr V. Prokopenko:
Virtual Computational Chemistry Laboratory - Design and Description. J. Comput. Aided Mol. Des. 19(6): 453-463 (2005) - 2004
- [j10]Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky:
Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds. J. Chem. Inf. Model. 44(3): 1042-1055 (2004) - 2002
- [j9]Nikolai S. Zefirov, Vladimir A. Palyulin:
Fragmental Approach in QSPR. J. Chem. Inf. Comput. Sci. 42(5): 1112-1122 (2002) - 2001
- [j8]Nikolai S. Zefirov, Vladimir A. Palyulin:
QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models? J. Chem. Inf. Comput. Sci. 41(4): 1022-1027 (2001) - 2000
- [j7]Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov:
Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds. J. Chem. Inf. Comput. Sci. 40(3): 659-667 (2000)
1990 – 1999
- 1998
- [j6]Mariya I. Skvortsova, Igor I. Baskin, Ivan V. Stankevich, Vladimir A. Palyulin, Nikolai S. Zefirov:
Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures. J. Chem. Inf. Comput. Sci. 38(5): 785-790 (1998) - 1997
- [j5]Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov:
A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds. J. Chem. Inf. Comput. Sci. 37(4): 715-721 (1997) - [j4]Alexander Yu. Zotov, Vladimir A. Palyulin, Nikolai S. Zefirov:
RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations. J. Chem. Inf. Comput. Sci. 37(4): 766-773 (1997) - 1994
- [j3]Nikolai S. Zefirov, Igor I. Baskin, Vladimir A. Palyulin:
SYMBEQ Program and Its Application in Computer-Assisted Reaction Design. J. Chem. Inf. Comput. Sci. 34(4): 994-999 (1994) - 1993
- [j2]Mariya I. Skvortsova, Igor I. Baskin, Olga L. Slovokhotova, Vladimir A. Palyulin, Nikolai S. Zefirov:
Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices). J. Chem. Inf. Comput. Sci. 33(4): 630-634 (1993) - 1992
- [j1]Serge S. Tratch, O. A. Lomova, D. V. Sukhachev, Vladimir A. Palyulin, Nikolai S. Zefirov:
Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations. J. Chem. Inf. Comput. Sci. 32(2): 130-139 (1992)
Coauthor Index
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