Vladimir A. Palyulin

28 papers Journal 27

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function? J. Comput. Chem. Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin
2023	J	`jnl`	On hidden anisotropy of formally charged fragments. J. Comput. Chem. Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin
2019	J	`jnl`	Enhanced taxonomy annotation of antiviral activity data from ChEMBL. Database J. Biol. Databases Curation Anastasia A. Nikitina, Alexey A. Orlov, Liubov I. Kozlovskaya, Vladimir A. Palyulin, Dmitry I. Osolodkin
2019	J	`jnl`	Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity. J. Chem. Inf. Model. Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin
2019	J	`jnl`	Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors. J. Chem. Inf. Model. 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
2018	J	`jnl`	Influence of Descriptor Implementation on Compound Ranking Based on Multiparameter Assessment. J. Chem. Inf. Model. Ekaterina A. Sosnina, Dmitry I. Osolodkin, Eugene V. Radchenko, Sergey B. Sosnin, Vladimir A. Palyulin
2014	J	`jnl`	A new software for fragment-based QSAR and its applications. J. Cheminformatics Sergey B. Sosnin, Vladimir A. Palyulin, Nikolai S. Zefirov
2013	J	`jnl`	Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators. J. Cheminformatics Ahmed Abdelaziz, Alexander Safanyaev, Vladimir A. Palyulin, Igor V. Tetko
2012	J	`jnl`	Computational studies of flaviviruses: approaching to novel fusion inhibitors. J. Cheminformatics Dmitry I. Osolodkin, Liubov I. Kozlovskaya, Galina G. Karganova, Evgenia V. Dueva, Vladimir A. Palyulin, Nikolai S. Zefirov, Vladimir M. Pentkovski
2011	J	`jnl`	Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 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
2011	J	`jnl`	Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 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
2011	J	`jnl`	Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches. J. Cheminformatics Vladimir A. Palyulin, Dmitry I. Osolodkin, Nikolai S. Zefirov
2010	J	`jnl`	Ionotropic GABA receptors: modelling and design of selective ligands. J. Cheminformatics Vladimir A. Palyulin, Eugene V. Radchenko, Dmitry I. Osolodkin, Vladimir I. Chupakhin, Nikolai S. Zefirov
2009	—	`ch.`	Neural Networks in Building QSAR Models. Artificial Neural Networks Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov
2009	J	`jnl`	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. Polina V. Oliferenko, Alexander A. Oliferenko, Gennadiy Poda, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky
2008	J	`jnl`	Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system. J. Comput. Chem. Olexander Yakovenko, Alexander A. Oliferenko, Volodymyr G. Bdzhola, Vladimir A. Palyulin, Nikolai S. Zefirov
2007	J	`jnl`	Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs. J. Chem. Inf. Model. Andrey Melnikov, Vladimir A. Palyulin, Nikolai S. Zefirov
2005	J	`jnl`	Virtual Computational Chemistry Laboratory - Design and Description. J. Comput. Aided Mol. Des. 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
2004	J	`jnl`	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. Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky
2002	J	`jnl`	Fragmental Approach in QSPR. J. Chem. Inf. Comput. Sci. Nikolai S. Zefirov, Vladimir A. Palyulin
2001	J	`jnl`	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. Nikolai S. Zefirov, Vladimir A. Palyulin
2000	J	`jnl`	Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds. J. Chem. Inf. Comput. Sci. Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov
1998	J	`jnl`	Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures. J. Chem. Inf. Comput. Sci. Mariya I. Skvortsova, Igor I. Baskin, Ivan V. Stankevich, Vladimir A. Palyulin, Nikolai S. Zefirov
1997	J	`jnl`	A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds. J. Chem. Inf. Comput. Sci. Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov
1997	J	`jnl`	RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations. J. Chem. Inf. Comput. Sci. Alexander Yu. Zotov, Vladimir A. Palyulin, Nikolai S. Zefirov
1994	J	`jnl`	SYMBEQ Program and Its Application in Computer-Assisted Reaction Design. J. Chem. Inf. Comput. Sci. Nikolai S. Zefirov, Igor I. Baskin, Vladimir A. Palyulin
1993	J	`jnl`	Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices). J. Chem. Inf. Comput. Sci. Mariya I. Skvortsova, Igor I. Baskin, Olga L. Slovokhotova, Vladimir A. Palyulin, Nikolai S. Zefirov
1992	J	`jnl`	Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations. J. Chem. Inf. Comput. Sci. Serge S. Tratch, O. A. Lomova, D. V. Sukhachev, Vladimir A. Palyulin, Nikolai S. Zefirov