List of works by Igor V. Tetko

A Survey of Multi‐Task Learning Methods in Chemoinformatics

A Transformer Model for Retrosynthesis

A comparative study of pattern detection algorithm and dynamical system approach using simulated spike trains

article published in 1997

A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition.

scientific article published on 20 May 2011

A pattern grouping algorithm for analysis of spatiotemporal patterns in neuronal spike trains. 1. Detection of repeated patterns

scientific article published in January 2001

A pattern grouping algorithm for analysis of spatiotemporal patterns in neuronal spike trains. 2. Application to simultaneous single unit recordings

scientific article published in January 2001

A renaissance of neural networks in drug discovery.

scientific article published on 13 June 2016

A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids

scientific article published on 06 November 2019

A systematic approach to infer biological relevance and biases of gene network structures

scientific article

A web portal for classification of expression data using maximal margin linear programming.

scientific article

An evaluation of experimental design in QSAR modelling utilizing thek-medoid clustering

scholarly article by Stefan Brandmaier et al published 19 June 2012 in Journal of Chemometrics

An unsupervised automatic method for sorting neuronal spike waveforms in awake and freely moving animals

scientific article published in June 2003

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

scientific article published on 27 December 2010

Applicability domain for classification problems.

scientific article published on 4 May 2010

Applicability domain for in silico models to achieve accuracy of experimental measurements

article

Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds

scientific article

Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database

scientific article published in December 2004

Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program

scientific article published on 01 September 2002

Application of Neural Networks for Estimating Partition Coefficient Based on Atom-Type Electrotopological State Indices

article

Application of Self-Organizing Neural Networks with Active Neurons for Prediction of Bioactivity of Chemical Compounds by the Analogues Search Algorithm

Application of Self-Organizing Neural Networks with Active Neurons for QSAR Studies

Application of a pruning algorithm to optimize artificial neural networks for pharmaceutical fingerprinting.

scientific article published in July 1998

Application of neural networks using the volume learning algorithm for the study of structure-activity relationship in chemical compounds

scientific article

Applications of neural networks in structure-activity relationships of a small number of molecules.

scientific article published in April 1993

Associative Neural Network

Associative neural network

scientific article published in January 2008

BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry

scientific article

Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores.

scientific article published in March 2006

Beyond the 'best' match: machine learning annotation of protein sequences by integration of different sources of information.

scientific article

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis

scientific article published on 23 November 2018

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

scientific article published on 22 March 2013

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

scientific article published on 17 March 2011

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

scientific article published in July 2016

Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods

scientific article published on 26 March 2008

Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods.

scientific article published on 8 January 2008

Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds

scientific article

Can we estimate the accuracy of ADME-Tox predictions?

scientific article

Chapter 8. Early ADME/T Predictions: Toy or Tool?

ChemInform Abstract: Combinatorial QSAR Modeling of Chemical Toxicants Tested Against Tetrahymena pyriformis

Chemical space exploration guided by deep neural networks

scholarly article in RSC Advances, vol. 9 no. 9, 2019

Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms.

scientific article published on 22 March 2013

Classification of CYP450 1A2 inhibitors using PubChem data.

scientific article published on 4 May 2010

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

scientific article

Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space

scientific article published on 23 January 2019

Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity against Tetrahymena pyriformis

scientific article published in 2008

Computational Toxicology

scientific article published on 01 March 2020

Computer Assisted Neurophysiology by a Distributed Java Program

Computer assisted neurophysiological analysis of cell assemblies activity

Computer assisted neurophysiology by a distributed Java program

scientific article

Computing chemistry on the web

article

Consensus Modeling for HTS Assays Using In silico Descriptors Calculates the Best Balanced Accuracy in Tox21 Challenge

scientific article published in 2016

Correction: QSAR without borders

scientific article published on 22 May 2020

Correction: Spatiotemporal Expression Control Correlates with Intragenic Scaffold Matrix Attachment Regions (S/MARs) in Arabidopsis thaliana.

scientific article published on 30 June 2006

Corticofugal modulation of functional connectivity within the auditory thalamus of rat, guinea pig and cat revealed by cooling deactivation

scientific article published in January 1999

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

scientific article published on 26 August 2008

Cross-frequency coupling in mesiotemporal EEG recordings of epileptic patients

scientific article published on 26 November 2009

DETECTION OF DETERMINISTIC DYNAMICS IN SHORT DISCRETE TIME SERIES

Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions

scientific article

Differences in locomotor behavior revealed in mice deficient for the calcium-binding proteins parvalbumin, calbindin D-28k or both.

scientific article published on 5 January 2007

Different tonic regulation of neuronal activity in the rat dorsal raphe and medial prefrontal cortex via 5-HT(1A) receptors.

scientific article

Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed?

scientific article

Dopamine modulation of activity of cat sensorimotor cortex neurons during conditioned reflexes

scientific article published in September 2002

Dopamine modulation of glutamate metabotropic receptors in conditioned reaction of sensory motor cortex neurons of the cat.

scientific article published in February 2004

Dynamical cell assemblies in the rat auditory cortex in a reaction-time task

scientific article published on September 1998

Eclair--a web service for unravelling species origin of sequences sampled from mixed host interfaces

scientific article

Efficient Partition of Learning Data Sets for Neural Network Training.

scientific article

Estimation of Acid Dissociation Constants Using Graph Kernels

article

Estimation of aqueous solubility of chemical compounds using E-state indices

scientific article

Evaluation of CADASTER QSAR models for the aquatic toxicity of (benzo)triazoles and prioritisation by consensus prediction.

scientific article published in March 2013

Exemplification of the implementation of alternatives to experimental testing in chemical risk assessment - case studies from the CADASTER Project. Preface.

scientific article published in March 2013

Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points?

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

scientific article

Experimental and theoretical studies in the EU FP7 Marie Curie Initial Training Network Project, Environmental ChemOinformatics (ECO).

scientific article published in March 2014

Exploiting scale-free information from expression data for cancer classification

scientific article

Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds

scientific article published on 23 December 2015

Fast combinatorial methods to estimate the probability of complex temporal patterns of spikes

article

Focused Library Generator: case of Mdmx inhibitors

scientific article published on 01 November 2019

From Big Data to Artificial Intelligence: chemoinformatics meets new challenges

scientific article published on 18 December 2020

From descriptors to predicted properties: experimental design by using applicability domain estimation

scientific article published in March 2013

FunCat functional inference with belief propagation and feature integration

scientific article published on 03 July 2008

Gene selection from microarray data for cancer classification--a machine learning approach.

scientific article

HIV-1 reverse transcriptase inhibitor design using artificial neural networks

scientific article published on August 1994

How accurately can we predict the melting points of drug-like compounds?

scientific article published on 9 December 2014

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

scientific article published in September 2008

Identification of Small-Molecule Frequent Hitters from AlphaScreen High-Throughput Screens

scientific article

Identification of Small-Molecule Frequent Hitters of Glutathione S-Transferase-Glutathione Interaction

scientific article

Identifying potential endocrine disruptors among industrial chemicals and their metabolites--development and evaluation of in silico tools

scientific article published on 22 July 2015

In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate Acinetobacter baumannii

scientific article published on 13 March 2020

In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions

scientific article

In silico pKa prediction.

scientific article

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

Internet in Drug Design and Discovery

scholarly article published 3 June 2008

Internet software for the calculation of the lipophilicity and aqueous solubility of chemical compounds.

scientific article

Joint Virtual Special Issue on Computational Toxicology

scientific article published on 26 February 2020

Large, chemically diverse dataset of logP measurements for benchmarking studies

scientific article published on 3 November 2012

Large-scale evaluation of log P predictors: local corrections may compensate insufficient accuracy and need of experimentally testing every other compound

scientific article published on November 2009

Lattice Model for QSAR Studies

article

Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays

MIPS bacterial genomes functional annotation benchmark dataset

scientific article published on 15 March 2005

Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective

scientific article published on 23 August 2017

MitoP2: an integrative tool for the analysis of the mitochondrial proteome

scientific article published on 09 September 2008

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

scientific article published on 15 January 2013

Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM)

scientific article (publication date: 2014)

Modelling the toxicity of a large set of metal and metal oxide nanoparticles using the OCHEM platform

scientific article published on 09 August 2017

NON-LINEAR COUPLING OF LOCAL FIELD POTENTIALS ACROSS CORTICAL SITES IN PARVALBUMIN-DEFICIENT MICE

Neural Network Modeling for Estimation of Partition Coefficient Based on Atom-Type Electrotopological State Indices

scientific article published on 01 July 2000

Neural Network Studies. 3. Variable Selection in the Cascade-Correlation Learning Architecture

article by Vasyl V. Kovalishyn et al published July 1998 in Journal of Chemical Information and Computer Sciences

Neural network studies. 1. Comparison of overfitting and overtraining

article published in 1995

Neural network studies. 2. Variable selection.

scientific article published in July 1996

Neural network studies. 4. Introduction to associative neural networks.

scientific article published in May 2002

Non-linear cortico-cortical interactions modulated by cholinergic afferences from the rat basal forebrain.

scientific article

Nonlinear dimensionality reduction for visualizing toxicity data: distance-based versus topology-based approaches

scientific article

OCHEM - on-line CHEmical database & modeling environment

article published in 2010

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

scientific article published in 2011

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

scientific article (publication date: June 2011)

Optimization models for cancer classification: extracting gene interaction information from microarray expression data.

scientific article

PLS-optimal: a stepwise D-optimal design based on latent variables

scientific article

Parvalbumin deficiency affects network properties resulting in increased susceptibility to epileptic seizures.

scientific article published in April 2004

Pattern grouping algorithm and de-convolution filtering of non-stationary correlated Poisson processes

article by Igor V. Tetko & Alessandro E.P Villa published June 2001 in Neurocomputing

Pharmaceutical fingerprinting in phase space. 1. Construction of phase fingerprints.

scientific article published in July 1999

Pharmaceutical fingerprinting in phase space. 2. Pattern recognition.

scientific article published in July 1999

Polynomial neural network for linear and non-linear model selection in quantitative-structure activity relationship studies on the internet

scientific article

Predicting the pKa of small molecule

scientific article published on June 2011

Prediction of Log P with Property-Based Methods

Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method.

scientific article published in March 2014

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches.

scientific article published on 11 December 2015

Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices.

scientific article published in September 2001

Prediction of partition coefficient based on atom-type electrotopological state indices

scientific article

Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

scientific article (publication date: 2014)

Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool

scientific article published on 01 March 2013

Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development

scientific article (publication date: 25 October 2016)

QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”.

scientific article

QSAR models and scaffold-based analysis of non-nucleoside HIV RT inhibitors

article

QSAR without borders

scientific article published on 01 May 2020

QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping

scientific article published on 29 May 2020

Rational design of isonicotinic acid hydrazide derivatives with anti-tubercular activity: Machine learning, molecular docking, synthesis and biological testing.

scientific article published on 14 March 2018

Recognition of Neurons Impulses with the Use of Nonlinear Dynamic Equations

Recognition of Signals with Application of Nonlinear Equations of Dynamics

article

Robustness in experimental design: A study on the reliability of selection approaches

scientific article published on 30 June 2013

Separation of sequences from host-pathogen interface using triplet nucleotide frequencies.

scientific article published on 10 January 2007

Spatiotemporal activity patterns detected from single cell measurements from behaving animals

Spatiotemporal activity patterns of rat cortical neurons predict responses in a conditioned task

scientific article published on February 1999

Spatiotemporal expression control correlates with intragenic scaffold matrix attachment regions (S/MARs) in Arabidopsis thaliana

scientific article

State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis

scientific article published on 04 November 2020

Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity

scientific article published on 06 January 2020

Super paramagnetic clustering of protein sequences

scientific article

Support vector machines for separation of mixed plant-pathogen EST collections based on codon usage.

scientific article

Surrogate data--a secure way to share corporate data

scientific article

The FunCat, a functional annotation scheme for systematic classification of proteins from whole genomes

scientific article

The Fusarium graminearum genome reveals a link between localized polymorphism and pathogen specialization

scientific article

The Good, the Bad and the Ugly of Distribution Coefficients: Current Status, Views and Outlook

The Mouse Functional Genome Database (MfunGD): functional annotation of proteins in the light of their cellular context

scientific article

The Prediction of Physicochemical Properties

article

The QSPR-THESAURUS: the online platform of the CADASTER project

scientific article published on 01 March 2014

The WWW as a Tool to Obtain Molecular Parameters ⬇️

scientific article published on December 1, 2003

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

scientific article (publication date: 2016)

The effects of activation of glutamate ionotropic connections of neurons in the sensorimotor cortex in a conditioned reflex

scientific article published in June 2003

The perspectives of computational chemistry modeling

scientific article published on 11 December 2011

ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions

scientific article

ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model

scientific article

Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data Sets

scientific article published on 29 January 2021

Transformer-CNN: Fast and Reliable Tool for QSAR

Transformer-CNN: Swiss knife for QSAR modeling and interpretation

scientific article published on 18 March 2020

Using Online Tool (iPrior) for Modeling ToxCast™ Assays Towards Prioritization of Animal Toxicity Testing

scientific article published on January 2015

Variable Selection in the Cascade-Correlation Learning Architecture

scholarly article published 2000

Virtual Computational Chemistry Laboratory – Design and Description

scientific article (publication date: June 2005)

Volume learning algorithm artificial neural networks for 3D QSAR studies.

scientific article published in July 2001

Volume learning algorithm significantly improved PLS model for predicting the estrogenic activity of xenoestrogens.

scientific article published on 19 March 2007

Water envelope has a critical impact on the design of protein-protein interaction inhibitors

scientific article published on 20 March 2020

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