Vladimir A. Palyulin

Orcid: 0000-0001-8792-8386

According to our database1, Vladimir A. Palyulin authored at least 27 papers between 1992 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2023
On hidden anisotropy of formally charged fragments.
J. Comput. Chem., 2023

2019
Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity.
J. Chem. Inf. Model., 2019

Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors.
J. Chem. Inf. Model., 2019

Enhanced taxonomy annotation of antiviral activity data from ChEMBL.
Database J. Biol. Databases Curation, 2019

2018
Influence of Descriptor Implementation on Compound Ranking Based on Multiparameter Assessment.
J. Chem. Inf. Model., 2018

2014
A new software for fragment-based QSAR and its applications.
J. Cheminformatics, 2014

2013
Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators.
J. Cheminformatics, 2013

2012
Computational studies of flaviviruses: approaching to novel fusion inhibitors.
J. Cheminformatics, 2012

2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics, 2011

Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches.
J. Cheminformatics, 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des., 2011

2010
Ionotropic GABA receptors: modelling and design of selective ligands.
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.
J. Chem. Inf. Model., 2009

Neural Networks in Building QSAR Models.
Proceedings of the Artificial Neural Networks, 2009

2008
Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system.
J. Comput. Chem., 2008

2007
Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs.
J. Chem. Inf. Model., 2007

2005
Virtual Computational Chemistry Laboratory - Design and Description.
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.
J. Chem. Inf. Model., 2004

2002
Fragmental Approach in QSPR.
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?
J. Chem. Inf. Comput. Sci., 2001

2000
Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds.
J. Chem. Inf. Comput. Sci., 2000

1998
Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures.
J. Chem. Inf. Comput. Sci., 1998

1997
RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations.
J. Chem. Inf. Comput. Sci., 1997

A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds.
J. Chem. Inf. Comput. Sci., 1997

1994
SYMBEQ Program and Its Application in Computer-Assisted Reaction Design.
J. Chem. Inf. Comput. Sci., 1994

1993
Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices).
J. Chem. Inf. Comput. Sci., 1993

1992
Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations.
J. Chem. Inf. Comput. Sci., 1992


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