List of works - Igor I. Baskin

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

scientific article published in May 2004

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

A new binding mode of competitive antagonists to metabotropic glutamate receptors exemplified by the mGluR1-receptor antagonist AIDA (RS-aminoindan-1,5-dicarboxylic acid).

scientific article

A quantitative model of ligand binding to the glutamate site of the GluR2 subunit of AMPA receptor

scientific article

A renaissance of neural networks in drug discovery.

scientific article published on 13 June 2016

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

scientific article

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

scientific article published in March 2002

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

scientific article published on 27 December 2010

Autoignition temperature: comprehensive data analysis and predictive models

scientific article published on 10 July 2020

Building a chemical space based on fragment descriptors

scientific article published on September 2008

Chapter 1. Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening

article

Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge

scientific article

Chemoinformatics as a Theoretical Chemistry Discipline

scientific article

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

scientific article published in April 2003

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

scientific article published on 15 May 2012

Comparative analysis of the ligand-binding sites of the metabotropic glutamate receptors mGluR1-mGluR8.

scientific article published in September 2002

Computer Software Reviews. MOBY Version 1.41

scholarly article by Nikolai Zefirov & Igor I. Baskin published 1 May 1992 in Journal of Chemical Information and Computer Sciences

Computer simulation of the three-dimensional structure of the glutamate site of the NR2B subunit of the NMDA receptor

scientific article

Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules

scientific article published on 12 November 2019

Continuous Molecular Fields Approach Applied to Structure-Activity Modeling

Continuous indicator fields: a novel universal type of molecular fields

Continuous molecular fields and the concept of molecular co-fields in structure-activity studies

scientific article published on 09 October 2019

Correction: QSAR without borders

scientific article published on 22 May 2020

Crown-containing styryl dyes: cation-induced self-assembly of multiphotochromic 15-crown-5 ethers into photoswitchable molecular devices

De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping

scientific article published on 05 March 2019

Energy-Based Neural Networks as a Tool for Harmony-Based Virtual Screening

scientific article published on 19 June 2017

Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points?

scientific article

GTM-Based QSAR Models and Their Applicability Domains.

scientific article published on 3 February 2015

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison.

scientific article

Generative Topographic Mapping Approach to Chemical Space Analysis

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

scientific article published in January 2009

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

scientific article published in April 2006

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

Kinetics and mechanism of inhibition of serine esterases by fluorinated aminophosphonates

scientific article published on 23 December 2009

Machine learning methods for property prediction in chemoinformatics: Quo Vadis?

scientific article published on 25 May 2012

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

article

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

scientific article

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

scientific article

Molecular modeling of N-terminal domains of NMDA-receptor. Study of ligand binding to N-terminal domains

scientific article published in July 2004

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

scientific article published on 9 November 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.

scientific article published in September 2002

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

scientific article published on 01 January 2007

Molecular modeling of the human A2a adenosine receptor

scientific article

Molecular modeling study of the mechanism of ligand binding to human melatonin receptors

scientific article

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

scientific article published in September 2002

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

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

Neural Networks in Building QSAR Models

article

Neural networks as a method for elucidating structure–property relationships for organic compounds

article

Novel photoswitchable receptors: synthesis and cation-induced self-assembly into dimeric complexes leading to stereospecific [2+2]-photocycloaddition of styryl dyes containing a 15-crown-5 ether unit

scientific article published in August 2003

On the Basis of Invariants of Labeled Molecular Graphs

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

scientific article published on 21 September 2011

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

scientific article (publication date: June 2011)

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

scientific article published in 2011

Photoswitchable molecular pincers: synthesis, self-assembly into sandwich complexes and ion-selective intramolecular [2+2]-photocycloaddition of an unsaturated bis-15-crown-5 ether

article

Predicting ligand binding modes from neural networks trained on protein-ligand interaction fingerprints

scientific article published on 29 March 2013

QSAR modeling: where have you been? Where are you going to?

scientific article (publication date: 26 June 2014)

QSAR without borders

scientific article published on 01 May 2020

Quantitative structure-property relationship modeling: a valuable support in high-throughput screening quality control

scientific article published on 12 February 2014

Quantitative structure–conditions–property relationship studies. Neural network modelling of the acid hydrolysis of esters

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

scientific article published in October 2005

SYMBEQ Program and Its Application in Computer-Assisted Reaction Design

article by Nikolai S. Zefirov et al published 1 July 1994 in Journal of Chemical Information and Computer Sciences

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

scientific article published in September 2003

Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices

Stargate GTM: Bridging Descriptor and Activity Spaces

scientific article published on 12 October 2015

Structural Basis for Understanding Structure−Activity Relationships for the Glutamate Binding Site of the NMDA Receptor

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

scientific article published in August 2002

Synthesis and SAR requirements of adamantane-colchicine conjugates with both microtubule depolymerizing and tubulin clustering activities

scientific article

The One-Class Classification Approach to Data Description and to Models Applicability Domain

scientific article

The continuous molecular fields approach to building 3D-QSAR models.

scientific article published on 30 May 2013

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

scientific article published in January 2001

The study of the mechanism of binding of human ML1A melatonin receptor ligands using molecular modeling

scientific article published in January 2004

Transductive Support Vector Machines: Promising Approach to Model Small and Unbalanced Datasets

scientific article published on 18 February 2013

Using Chemoinformatics Tools from R

Visualization of a Multidimensional Descriptor Space

scholarly article by Héléna Gaspar et al published January 2016 in ACS Symposium Series

[Structure-functional features of homologous domains of angiotensin-converting enzyme]

scientific article

List of works by Igor I. Baskin

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

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

A new binding mode of competitive antagonists to metabotropic glutamate receptors exemplified by the mGluR1-receptor antagonist AIDA (RS-aminoindan-1,5-dicarboxylic acid).

A quantitative model of ligand binding to the glutamate site of the GluR2 subunit of AMPA receptor

A renaissance of neural networks in drug discovery.

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.

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Autoignition temperature: comprehensive data analysis and predictive models

Building a chemical space based on fragment descriptors

Chapter 1. Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening

Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge

Chemoinformatics as a Theoretical Chemistry Discipline

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

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

Comparative analysis of the ligand-binding sites of the metabotropic glutamate receptors mGluR1-mGluR8.

Computer Software Reviews. MOBY Version 1.41

Computer simulation of the three-dimensional structure of the glutamate site of the NR2B subunit of the NMDA receptor

Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules

Continuous Molecular Fields Approach Applied to Structure-Activity Modeling

Continuous indicator fields: a novel universal type of molecular fields

Continuous molecular fields and the concept of molecular co-fields in structure-activity studies

Correction: QSAR without borders

Crown-containing styryl dyes: cation-induced self-assembly of multiphotochromic 15-crown-5 ethers into photoswitchable molecular devices

De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping

Energy-Based Neural Networks as a Tool for Harmony-Based Virtual Screening

Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points?

GTM-Based QSAR Models and Their Applicability Domains.

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison.

Generative Topographic Mapping Approach to Chemical Space Analysis

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

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

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

Kinetics and mechanism of inhibition of serine esterases by fluorinated aminophosphonates

Machine learning methods for property prediction in chemoinformatics: Quo Vadis?

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

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 N-terminal domains of NMDA-receptor. Study of ligand binding to N-terminal domains

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 human A2a adenosine receptor

Molecular modeling study of the mechanism of ligand binding to human melatonin receptors

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

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

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

Neural Networks in Building QSAR Models

Neural networks as a method for elucidating structure–property relationships for organic compounds

Novel photoswitchable receptors: synthesis and cation-induced self-assembly into dimeric complexes leading to stereospecific [2+2]-photocycloaddition of styryl dyes containing a 15-crown-5 ether unit

On the Basis of Invariants of Labeled Molecular Graphs

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

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

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

Photoswitchable molecular pincers: synthesis, self-assembly into sandwich complexes and ion-selective intramolecular [2+2]-photocycloaddition of an unsaturated bis-15-crown-5 ether

Predicting ligand binding modes from neural networks trained on protein-ligand interaction fingerprints

QSAR modeling: where have you been? Where are you going to?

QSAR without borders

Quantitative structure-property relationship modeling: a valuable support in high-throughput screening quality control

Quantitative structure–conditions–property relationship studies. Neural network modelling of the acid hydrolysis of esters

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

SYMBEQ Program and Its Application in Computer-Assisted Reaction Design

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

Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices

Stargate GTM: Bridging Descriptor and Activity Spaces

Structural Basis for Understanding Structure−Activity Relationships for the Glutamate Binding Site of the NMDA Receptor

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

Synthesis and SAR requirements of adamantane-colchicine conjugates with both microtubule depolymerizing and tubulin clustering activities

The One-Class Classification Approach to Data Description and to Models Applicability Domain

The continuous molecular fields approach to building 3D-QSAR models.

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

The study of the mechanism of binding of human ML1A melatonin receptor ligands using molecular modeling

Transductive Support Vector Machines: Promising Approach to Model Small and Unbalanced Datasets

Using Chemoinformatics Tools from R

Visualization of a Multidimensional Descriptor Space

[Structure-functional features of homologous domains of angiotensin-converting enzyme]