V. A. Palyulin

发表

Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components

N. S. Zefirov, E. V. Radchenko, Yu. A. Rulev, 2017, Doklady Biochemistry and Biophysics.

Signatures of the ATP‐binding pocket as a basis for structural classification of the serine/threonine protein kinases of gram‐positive bacteria

V. A. Palyulin, N. V. Zakharevich, V. Danilenko, 2012, Proteins.

Bioinformatic analysis of glycogen synthase kinase 3: human versus parasite kinases

V. A. Palyulin, N. V. Zakharevich, V. Danilenko, 2011, Parasitology.

Highly diverse, massive organic data as explored by a composite QSPR strategy: An advanced study of boiling point

V. A. Palyulin, A. A. Ivanova, A. Ivanov, 2005, SAR and QSAR in environmental research.

Quadrupole correction for halogen bonding description in virtual screening and molecular docking

V. A. Palyulin, N. Zefirov, O. Titov, 2016, Doklady Chemistry.

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

V. A. Palyulin, N. Zefirov, E. Radchenko, 2000 .

Glycogen synthase kinase 3 as an anticancer drug target: novel experimental findings and trends in the design of inhibitors.

Vladimir A Palyulin, Dmitry I Osolodkin, V. A. Palyulin, 2012, Current pharmaceutical design.

Estimation of ionization constants for different classes of organic compounds with the use of the fragmental approach to the search of structure-property relationships

V. A. Palyulin, A. A. Ivanova, N. Zefirov, 2007 .

Design of topological indices: computer-oriented approach

V. A. Palyulin, N. Zefirov, M. I. Skvortsova, 2009, SAR and QSAR in environmental research.

Molecular simulation of receptors of physiologically active compounds for purposes of medical chemistry

V. A. Palyulin, N. Zefirov, I. Baskin, 2009 .

pH-Sensitive liposomes with embedded 3,7-diazabicyclo[3.3.1]nonane derivative

V. A. Palyulin, N. S. Zefirov, A. Sybachin, 2014 .

Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds

V. A. Palyulin, D. Horvath, A. Varnek, 2019, Molecular informatics.

Modeling the open and closed forms of GABAA receptor: Analysis of ligand-receptor interactions for the GABA-binding site

V. A. Palyulin, V. I. Chupakhin, N. S. Zefirov, 2006, Doklady Biochemistry and Biophysics.

Molecular Modeling of the Human A2a Adenosine Receptor

V. A. Palyulin, A. Ivanov, N. Zefirov, 2003, Doklady Biochemistry and Biophysics.

Construction of Neural-Network Structure–Condition–Property Relationships: Modeling of Physicochemical Properties of Hydrocarbons

V. A. Palyulin, N. S. Zefirov, N. M. Gal'bershtam, 2002 .

Modeling of structure—property relationships for hydrocarbons involving the basis topological descriptors

V. A. Palyulin, N. Zefirov, M. I. Skvortsova, 2004 .

Computer-aided modeling of activity and selectivity of quinazolinones as noncompetitive NMDA receptor antagonists

V. A. Palyulin, D. Karlov, N. Zefirov, 2012, Doklady Biochemistry and Biophysics.

Molecular modeling of ligand-receptor interactions in GABA C receptor.

Vladimir A Palyulin, Dmitry I Osolodkin, V. A. Palyulin, 2009, Journal of molecular graphics & modelling.

Prediction of rate constants of SN2 reactions by the multicomponent QSPR method

V. A. Palyulin, A. A. Kravtsov, N. Zefirov, 2011 .

Computer-Aided Prediction of the Mutagenic Activity of Substituted Polycyclic Compounds

V. A. Palyulin, N. S. Zefirov, I. I. Baskin, 2004, Biology Bulletin of the Russian Academy of Sciences.

Synthesis of novel non-natural spiro[2.3]hexane amino acids, the conformationally restricted analogs of γ-aminobutyric acid

V. A. Palyulin, D. Osolodkin, N. Zefirov, 2017, Russian Chemical Bulletin.

General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK‐3 Inhibitors

S. A. Pisarev, V. A. Palyulin, D. Osolodkin, 2011, Molecular informatics.

Novel point charge models: reliable instruments formolecular electrostatic

S. A. Pisarev, V. A. Palyulin, A. Oliferenko, 2001 .

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

Nikolai S. Zefirov, Polina V. Oliferenko, Alexander A. Oliferenko, 2009, J. Chem. Inf. Model..

Generation of chemical structures on the basis of QSAR models of molecular field topology analysis

V. A. Palyulin, N. Zefirov, A. Mel’nikov, 2007 .

Bis-γ-carbolines as new potential multitarget agents for Alzheimer’s disease

V. A. Palyulin, R. Richardson, S. Bachurin, 2020 .

Molecular modelling of central nervous system receptors

V. A. Palyulin, N. Zefirov, V. Palyulin, 2010 .

Reverse fragment based drug discovery approach via simple estimation of fragment contributions

V. A. Palyulin, D. Shulga, Nikita N. Ivanov, 2021, Mendeleev Communications.

Nonpeptide inhibitors of measles virus entry.

V. A. Palyulin, J. Snyder, A. Prussia, 2006, Journal of medicinal chemistry.

Virtual Computational Chemistry Laboratory (VCCLAB)

V. A. Palyulin, I. Tetko, R. Todeschini, 2006 .

Generation of Molecular Graphs for QSAR Studies

V. A. Palyulin, N. Zefirov, A. Mel’nikov, 2005 .

Neural network modeling of substituent constants on the basis of fragmental descriptors

V. A. Palyulin, N. Zefirov, I. Baskin, 2010 .

Perylenyltriazoles inhibit reproduction of enveloped viruses.

V. A. Palyulin, D. Osolodkin, G. V. Proskurin, 2017, European journal of medicinal chemistry.

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

Polina V. Oliferenko, V. A. Palyulin, A. Katritzky, 2004 .

Combined QSAR studies of inhibitor properties of O-phosphorylated oximes toward serine esterases involved in neurotoxicity, drug metabolism and Alzheimer's disease

V. A. Palyulin, N. Zefirov, R. Richardson, 2012, SAR and QSAR in environmental research.

Inhibitory antibodies to human angiotensin-converting enzyme: fine epitope mapping and mechanism of action.

V. A. Palyulin, R. Albrecht, I. Balyasnikova, 2006, Biochemistry.

Molecular Field Topology Analysis (MFTA) in the Design of Neuroprotective Compounds

V. A. Palyulin, N. Zefirov, E. Radchenko, 2018 .

Parameterization of empirical schemes of partial atomic charge calculation for reproducing the molecular electrostatic potential

S. A. Pisarev, V. A. Palyulin, A. Oliferenko, 2008 .

Prediction of human intestinal absorption of drug compounds

V. A. Palyulin, N. Zefirov, E. Radchenko, 2016, Russian Chemical Bulletin.

Discovery of Novel Tankyrase Inhibitors through Molecular Docking-Based Virtual Screening and Molecular Dynamics Simulation Studies

A. E. Voronkov, V. A. Palyulin, V. Pillay, 2020, Molecules.

Quadrupole Correction: From Molecular Electrostatic Potential to Free Energies of Halogen Bonding.

V. A. Palyulin, D. Shulga, O. I. Titov, 2019, Journal of chemical theory and computation.

Multipole models of sulphur for accurate anisotropic electrostatic interactions within force fields$

S. A. Pisarev, V. A. Palyulin, D. Shulga, 2018, SAR and QSAR in environmental research.

Molecular Modeling the Human A1 Adenosine Receptor and Study of the Mechanisms of Its Selective Ligand Binding

V. A. Palyulin, A. Ivanov, N. Zefirov, 2002, Doklady Biochemistry and Biophysics.

Molecular modelling of the human A2b adenosine receptor and an analysis of the binding modes of its selective ligands

V. A. Palyulin, A. Ivanov, N. Zefirov, 2002 .

Towards Deep Neural Network Models for the Prediction of the Blood–Brain Barrier Permeability for Diverse Organic Compounds

V. A. Palyulin, E. Radchenko, A. S. Dyabina, 2020, Molecules.

V. A. Palyulin, I. Stankevich, N. Zefirov, 2006 .

Kinetics and mechanism of inhibition of serine esterases by fluorinated aminophosphonates.

V. A. Palyulin, J. Kampf, N. Zefirov, 2010, Chemico-biological interactions.