Vladimir A. Palyulin

According to our database, Vladimir A. Palyulin authored at least 28 papers between 1992 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?

Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin

J. Comput. Chem., 2024

2023

On hidden anisotropy of formally charged fragments.

Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin

J. Comput. Chem., 2023

2019

Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity.

Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin

J. Chem. Inf. Model., 2019

Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors.

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

J. Chem. Inf. Model., 2019

Enhanced taxonomy annotation of antiviral activity data from ChEMBL.

Anastasia A. Nikitina, Alexey A. Orlov, Liubov I. Kozlovskaya, Vladimir A. Palyulin, Dmitry I. Osolodkin

Database J. Biol. Databases Curation, 2019

2018

Influence of Descriptor Implementation on Compound Ranking Based on Multiparameter Assessment.

Ekaterina A. Sosnina, Dmitry I. Osolodkin, Eugene V. Radchenko, Sergey B. Sosnin, Vladimir A. Palyulin

J. Chem. Inf. Model., 2018

2014

A new software for fragment-based QSAR and its applications.

Sergey B. Sosnin, Vladimir A. Palyulin, Nikolai S. Zefirov

J. Cheminformatics, 2014

2013

Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators.

Ahmed Abdelaziz, Alexander Safanyaev, Vladimir A. Palyulin, Igor V. Tetko

J. Cheminformatics, 2013

2012

Computational studies of flaviviruses: approaching to novel fusion inhibitors.

Dmitry I. Osolodkin, Liubov I. Kozlovskaya, Galina G. Karganova, Evgenia V. Dueva, Vladimir A. Palyulin, Nikolai S. Zefirov, Vladimir M. Pentkovski

J. Cheminformatics, 2012

2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

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

J. Cheminformatics, 2011

Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches.

Vladimir A. Palyulin, Dmitry I. Osolodkin, Nikolai S. Zefirov

J. Cheminformatics, 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

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

J. Comput. Aided Mol. Des., 2011

2010

Ionotropic GABA receptors: modelling and design of selective ligands.

Vladimir A. Palyulin, Eugene V. Radchenko, Dmitry I. Osolodkin, Vladimir I. Chupakhin, Nikolai S. Zefirov

J. Cheminformatics, 2010

2009

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.

Polina V. Oliferenko, Alexander A. Oliferenko, Gennadiy Poda, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky

J. Chem. Inf. Model., 2009

Neural Networks in Building QSAR Models.

Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov

Proceedings of the Artificial Neural Networks, 2009

2008

Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system.

Olexander Yakovenko, Alexander A. Oliferenko, Volodymyr G. Bdzhola, Vladimir A. Palyulin, Nikolai S. Zefirov

J. Comput. Chem., 2008

2007

Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs.

Andrey Melnikov, Vladimir A. Palyulin, Nikolai S. Zefirov

J. Chem. Inf. Model., 2007

2005

Virtual Computational Chemistry Laboratory - Design and Description.

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

J. Comput. Aided Mol. Des., 2005

2004

Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds.

Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky

J. Chem. Inf. Model., 2004

2002

Fragmental Approach in QSPR.

Nikolai S. Zefirov, Vladimir A. Palyulin

J. Chem. Inf. Comput. Sci., 2002

2001

QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models?

Nikolai S. Zefirov, Vladimir A. Palyulin

J. Chem. Inf. Comput. Sci., 2001

2000

Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds.

Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov

J. Chem. Inf. Comput. Sci., 2000

1998

Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures.

Mariya I. Skvortsova, Igor I. Baskin, Ivan V. Stankevich, Vladimir A. Palyulin, Nikolai S. Zefirov

J. Chem. Inf. Comput. Sci., 1998

1997

RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations.

Alexander Yu. Zotov, Vladimir A. Palyulin, Nikolai S. Zefirov

J. Chem. Inf. Comput. Sci., 1997

A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds.

Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov

J. Chem. Inf. Comput. Sci., 1997

1994

SYMBEQ Program and Its Application in Computer-Assisted Reaction Design.

Nikolai S. Zefirov, Igor I. Baskin, Vladimir A. Palyulin

J. Chem. Inf. Comput. Sci., 1994

1993

Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices).

Mariya I. Skvortsova, Igor I. Baskin, Olga L. Slovokhotova, Vladimir A. Palyulin, Nikolai S. Zefirov

J. Chem. Inf. Comput. Sci., 1993

1992

Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations.

Serge S. Tratch, O. A. Lomova, D. V. Sukhachev, Vladimir A. Palyulin, Nikolai S. Zefirov

J. Chem. Inf. Comput. Sci., 1992