Lista de obras - Vladimir A Palyulin - Dominio Público Uruguay

3D-model of the ion channel of NMDA receptor: qualitative and quantitative modeling of the blocker binding.

artículo científico publicado en 2004

A molecular model and Monte Carlo simulation of flavivirus envelope building block.

artículo científico publicado en 2012

A new scheme for electronegativity equalization as a source of electronic descriptors: application to chemical reactivity

artículo científico publicado en 2002

A spatial model of the glycine site of the NR1 subunit of NMDA-receptor and ligand docking.

artículo científico publicado en 2002

An approach to the interpretation of backpropagation neural network models in QSAR studies

artículo científico publicado en 2002

Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features

artículo científico publicado en 2022

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

artículo científico publicado en 2011

Bivalent AMPA receptor positive allosteric modulators of the bis(pyrimidine) series

artículo científico publicado en 2019

CoMFA and homology-based models of the glycine binding site of N-methyl-d-aspartate receptor

artículo científico publicado en 2003

Complex formation of albumin with tricarbocyanine dyes containing phosphonate groups

artículo científico publicado en 2016

Computer aided comparative analysis of the binding modes of the adenosine receptor agonists for all known subtypes of adenosine receptors

artículo científico publicado en 2006

Computer-aided design of negative allosteric modulators of NMDA receptor ⬇️

artículo científico publicado el 1 de enero de 2013

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

artículo científico publicado en 2012

Design of Broad-Spectrum Inhibitors of Influenza A Virus M2 Proton Channels: A Molecular Modeling Approach.

artículo científico publicado en 2016

Design of topological indices: computer-oriented approach.

scientific article published on January 2009

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

scientific article published on 11 July 2020

Fast tools for calculation of atomic charges well suited for drug design

artículo científico publicado en 2008

Fragmental approach in QSPR

scientific article published on 01 September 2002

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

artículo científico publicado en 2011

Generation of molecular graphs for QSAR studies: an approach based on supergraphs

artículo científico publicado en 2007

Inhibitors of tick-borne flavivirus reproduction from structure-based virtual screening

artículo científico publicado en 2013

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

artículo científico publicado en 2006

Interaction of Flaviviruses with Reproduction Inhibitors Binding in β-OG Pocket: Insights from Molecular Dynamics Simulations

artículo científico publicado en 2014

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

scientific article published on 03 April 2019

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

artículo científico publicado en 2008

MM-GBSA and MM-PBSA performance in activity evaluation of AMPA receptor positive allosteric modulators.

artículo científico publicado en 2017

Modeling and analysis of ligand-receptor interactions in the GABAc receptor

scientific article published on 01 January 2007

Modeling of the relationships between the structure of O-phosphorylated oximes and their anticholinesterase activity and selectivity using molecular field topology analysis (MFTA)

artículo científico publicado en 2008

Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds

article

Molecular design of O-phosphorylated oximes—Selective inhibitors of butyrylcholinesterase

scientific article published on 01 March 2012

Molecular design of selective ligands of chemokine receptors

scientific article published on 05 May 2015

Molecular dynamic simulation of the ligand-receptor complexes of the aminoterminal domain of the metabotropic glutamate receptor mGluR1

artículo científico publicado en 2003

Molecular model of the Wnt protein binding site on the surface of dimeric CRD domain of the hFzd8 receptor

artículo científico publicado en 2008

Molecular modeling and molecular dynamics simulation of the human A2B adenosine receptor. The study of the possible binding modes of the A2B receptor antagonists

artículo científico publicado en 2005

Molecular modeling of modified peptides, potent inhibitors of the xWNT8 and hWNT8 proteins

artículo científico publicado en 2007

Molecular modeling of the closed forms of the kainate-binding domains of kainate receptors and qualitative analysis of the structure-activity relationships for some agonists.

artículo científico publicado en 2002

Molecular modeling of the complex between the XWNT8 protein and the CRD domain of the MFZD8 receptor

artículo científico publicado en 2007

Molecular modeling of the ligand-binding domains of the NR3A and NR3B subunits of the NMDA receptor.

artículo científico publicado en 2003

Molecular modeling of the mGluR1 metabotropic glutamate receptor transmembrane domain and construction of the model of its dimer.

artículo científico publicado en 2003

Molecular modeling of the transmembrane domain of mGluR2 metabotropic glutamate receptor and the binding site of its positive allosteric modulators

scientific article published on 01 January 2014

Molecular modeling the human A1 adenosine receptor and study of the mechanisms of its selective ligand binding.

artículo científico publicado en 2002

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

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

artículo científico publicado en 2017

New Hybrids of 4-Amino-2,3-polymethylene-quinoline and p-Tolylsulfonamide as Dual Inhibitors of Acetyl- and Butyrylcholinesterase and Potential Multifunctional Agents for Alzheimer's Disease Treatment

artículo científico publicado en 2020

New Multifunctional Agents Based on Conjugates of 4-Amino-2,3-polymethylenequinoline and Butylated Hydroxytoluene for Alzheimer's Disease Treatment

artículo científico publicado en 2020

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

artículo científico publicado en 2009

Novel Positive Allosteric Modulators of AMPA Receptors Based on 3,7-Diazabicyclo[3.3.1]nonane Scaffold

artículo científico publicado en 2019

Novel bivalent positive allosteric modulators of AMPA receptor.

artículo científico publicado en 2015

On mechanism of allosteric modulation of NMDA receptor via amino-terminal domains

artículo científico publicado en 2012

One-class classification as a novel method of ligand-based virtual screening: the case of glycogen synthase kinase 3β inhibitors

artículo científico publicado en 2011

Organophosphorus compound esterase profiles as predictors of therapeutic and toxic effects ⬇️

artículo científico publicado el 2 de noviembre de 2012

Perspectives of Halogen Bonding Description in Scoring Functions and QSAR/QSPR: Substituent Effects in Aromatic Core

artículo científico publicado en 2015

Progress in visual representations of chemical space.

artículo científico publicado en 2015

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

artículo científico publicado en 2019

Role of two chloride-binding sites in functioning of testicular angiotensin-converting enzyme.

artículo científico publicado en 2005

Selectivity fields: comparative molecular field analysis (CoMFA) of the glycine/NMDA and AMPA receptors

artículo científico publicado en 2003

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

scientific article published on 13 February 2012

Structural basis for understanding structure-activity relationships for the glutamate binding site of the NMDA receptor

artículo científico publicado en 2002

Structure-based virtual screening of glycogen synthase kinase 3β inhibitors: analysis of scoring functions applied to large true actives and decoy sets.

artículo científico publicado en 2011

Study of the structural determinants of acute and delayed neurotoxicity of O-phosphorylated oximes by molecular field topology analysis (MFTA)

artículo científico publicado en 2009

Synthesis and assessment of 4-aminotetrahydroquinazoline derivatives as tick-borne encephalitis virus reproduction inhibitors.

artículo científico publicado en 2015

The "hockey sticks" effect revisited: the conformational and electronic properties of 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM perspective

artículo científico publicado en 2011

The binding site for allosteric modulators of AMPA receptor.

artículo científico publicado en 2004

The choice of atomic charges calculation scheme in 3D-QSAR modelling of GSK-3β inhibition by paullones.

artículo científico publicado en 2010

The learned symmetry concept in revealing quantitative structure-activity relationships with artificial neural networks.

artículo científico publicado en 2001

Theoretical scales of hydrogen bond acidity and basicity for application in QSAR/QSPR studies and drug design. Partitioning of aliphatic compounds

artículo científico publicado en 2004

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

artículo científico publicado en 2019

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

artículo científico publicado en 2020

Lista de obras de Vladimir A Palyulin

3D-model of the ion channel of NMDA receptor: qualitative and quantitative modeling of the blocker binding.

A molecular model and Monte Carlo simulation of flavivirus envelope building block.

A new scheme for electronegativity equalization as a source of electronic descriptors: application to chemical reactivity

A spatial model of the glycine site of the NR1 subunit of NMDA-receptor and ligand docking.

An approach to the interpretation of backpropagation neural network models in QSAR studies

Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features

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

Bivalent AMPA receptor positive allosteric modulators of the bis(pyrimidine) series

CoMFA and homology-based models of the glycine binding site of N-methyl-d-aspartate receptor

Complex formation of albumin with tricarbocyanine dyes containing phosphonate groups

Computer aided comparative analysis of the binding modes of the adenosine receptor agonists for all known subtypes of adenosine receptors

Computer-aided design of negative allosteric modulators of NMDA receptor ⬇️

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

Design of Broad-Spectrum Inhibitors of Influenza A Virus M2 Proton Channels: A Molecular Modeling Approach.

Design of topological indices: computer-oriented approach.

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

Fast tools for calculation of atomic charges well suited for drug design

Fragmental approach in QSPR

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

Generation of molecular graphs for QSAR studies: an approach based on supergraphs

Inhibitors of tick-borne flavivirus reproduction from structure-based virtual screening

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

Interaction of Flaviviruses with Reproduction Inhibitors Binding in β-OG Pocket: Insights from Molecular Dynamics Simulations

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

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

MM-GBSA and MM-PBSA performance in activity evaluation of AMPA receptor positive allosteric modulators.

Modeling and analysis of ligand-receptor interactions in the GABAc receptor

Modeling of the relationships between the structure of O-phosphorylated oximes and their anticholinesterase activity and selectivity using molecular field topology analysis (MFTA)

Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds

Molecular design of O-phosphorylated oximes—Selective inhibitors of butyrylcholinesterase

Molecular design of selective ligands of chemokine receptors

Molecular dynamic simulation of the ligand-receptor complexes of the aminoterminal domain of the metabotropic glutamate receptor mGluR1

Molecular model of the Wnt protein binding site on the surface of dimeric CRD domain of the hFzd8 receptor

Molecular modeling and molecular dynamics simulation of the human A2B adenosine receptor. The study of the possible binding modes of the A2B receptor antagonists

Molecular modeling of modified peptides, potent inhibitors of the xWNT8 and hWNT8 proteins

Molecular modeling of the closed forms of the kainate-binding domains of kainate receptors and qualitative analysis of the structure-activity relationships for some agonists.

Molecular modeling of the complex between the XWNT8 protein and the CRD domain of the MFZD8 receptor

Molecular modeling of the ligand-binding domains of the NR3A and NR3B subunits of the NMDA receptor.

Molecular modeling of the mGluR1 metabotropic glutamate receptor transmembrane domain and construction of the model of its dimer.

Molecular modeling of the transmembrane domain of mGluR2 metabotropic glutamate receptor and the binding site of its positive allosteric modulators

Molecular modeling the human A1 adenosine receptor and study of the mechanisms of its selective ligand binding.

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

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

New Hybrids of 4-Amino-2,3-polymethylene-quinoline and p-Tolylsulfonamide as Dual Inhibitors of Acetyl- and Butyrylcholinesterase and Potential Multifunctional Agents for Alzheimer's Disease Treatment

New Multifunctional Agents Based on Conjugates of 4-Amino-2,3-polymethylenequinoline and Butylated Hydroxytoluene for Alzheimer's Disease Treatment

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

Novel Positive Allosteric Modulators of AMPA Receptors Based on 3,7-Diazabicyclo[3.3.1]nonane Scaffold

Novel bivalent positive allosteric modulators of AMPA receptor.

On mechanism of allosteric modulation of NMDA receptor via amino-terminal domains

One-class classification as a novel method of ligand-based virtual screening: the case of glycogen synthase kinase 3β inhibitors

Organophosphorus compound esterase profiles as predictors of therapeutic and toxic effects ⬇️

Perspectives of Halogen Bonding Description in Scoring Functions and QSAR/QSPR: Substituent Effects in Aromatic Core

Progress in visual representations of chemical space.

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

Role of two chloride-binding sites in functioning of testicular angiotensin-converting enzyme.

Selectivity fields: comparative molecular field analysis (CoMFA) of the glycine/NMDA and AMPA receptors

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

Structural basis for understanding structure-activity relationships for the glutamate binding site of the NMDA receptor

Structure-based virtual screening of glycogen synthase kinase 3β inhibitors: analysis of scoring functions applied to large true actives and decoy sets.

Study of the structural determinants of acute and delayed neurotoxicity of O-phosphorylated oximes by molecular field topology analysis (MFTA)

Synthesis and assessment of 4-aminotetrahydroquinazoline derivatives as tick-borne encephalitis virus reproduction inhibitors.

The "hockey sticks" effect revisited: the conformational and electronic properties of 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM perspective

The binding site for allosteric modulators of AMPA receptor.

The choice of atomic charges calculation scheme in 3D-QSAR modelling of GSK-3β inhibition by paullones.

The learned symmetry concept in revealing quantitative structure-activity relationships with artificial neural networks.

Theoretical scales of hydrogen bond acidity and basicity for application in QSAR/QSPR studies and drug design. Partitioning of aliphatic compounds

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

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