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Computer Science

D-Index
61
Citations
20522
World Ranking
3010
National Ranking
142

Overview

Igor V. Tetko is affiliated with the Helmholtz Zentrum München in Germany. The scientist's research spans several fields primarily focused on computational and molecular sciences.

The main fields of study include:

  • Computer Science
  • Biochemistry, Genetics and Molecular Biology

Within these, the prominent subfields of study are:

  • Computational Theory and Mathematics
  • Molecular Biology
  • Materials Chemistry
  • Organic Chemistry
  • Artificial Intelligence

The main research topics Igor V. Tetko has worked on are:

  • Computational Drug Discovery Methods
  • Machine Learning in Materials Science
  • Metabolomics and Mass Spectrometry Studies
  • Protein Structure and Dynamics
  • Ionic liquids properties and applications
  • Machine Learning in Bioinformatics
  • Analytical Chemistry and Chromatography

Recent publications by Igor V. Tetko include:

  • "QSAR without borders," 2020, Chemical Society Reviews
  • "Transformer-CNN: Swiss knife for QSAR modeling and interpretation," 2020, Journal of Cheminformatics
  • "CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity," 2020, Environmental Health Perspectives
  • "CATMoS: Collaborative Acute Toxicity Modeling Suite," 2021, Environmental Health Perspectives
  • "Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data Sets," 2021, Chemical Research in Toxicology

Frequent co-authors collaborating with Igor V. Tetko are:

  • Alexander Tropsha
  • Guillaume Godin
  • Alexandre Varnek
  • Denis Fourches
  • Eugene Muratov

Igor V. Tetko has a notable presence in several publication venues, with multiple articles published in these journals:

  • Chemical Research in Toxicology
  • Journal of Cheminformatics
  • arXiv (Cornell University)
  • Environmental Health Perspectives
  • Journal of Chemical Information and Modeling

In addition to peer-reviewed articles, the scientist has contributed to book publications, including a title titled "Abstracts of XXVII Symposium "Bioinformatics and Computer-Aided Drug Discovery"" published in 2021 by the Institute of Biomedical Chemistry, Moscow, Russia eBooks.

Best Publications

  • Virtual computational chemistry laboratory - design and description

    Igor V. Tetko;Johann Gasteiger;Roberto Todeschini;Andrea Mauri

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

    Elena S. Salmina;Norbert Haider;Igor V. Tetko

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

    Andreas Ruepp;Alfred Zollner;Dieter Maier;Kaj Albermann

  • Neural network studies. 1. Comparison of overfitting and overtraining

    Igor V. Tetko;David J. Livingstone;Alexander I. Luik

  • QSAR without borders

    Eugene N. Muratov;Eugene N. Muratov;Jürgen Bajorath;Robert P. Sheridan;Igor V. Tetko

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

    Iurii Sushko;Sergii Novotarskyi;Robert Körner;Anil Kumar Pandey

  • Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program.

    Igor V. Tetko;Vsevolod Yu. Tanchuk

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

    Igor V. Tetko;Pavel Karpov;Ruud Van Deursen;Guillaume Godin

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

    Yu Wang;Igor V. Tetko;Mark A. Hall;Eibe Frank

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

    Igor V. Tetko;Vsevolod Yu. Tanchuk;Alessandro E. P. Villa

  • Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

    Igor V. Tetko;Iurii Sushko;Anil Kumar Pandey;Hao Zhu

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

    Igor V. Tetko;Vsevolod Yu. Tanchuk;Tamara N. Kasheva;Alessandro E. P. Villa

  • CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

    Kamel Mansouri;Ahmed Abdelaziz;Aleksandra Rybacka;Alessandra Roncaglioni

  • Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

    Hao Zhu;Alexander Tropsha;Denis Fourches;Alexandre Varnek

  • Can we estimate the accuracy of ADME-Tox predictions?

    Igor V. Tetko;Pierre Bruneau;Hans-Werner Mewes;Douglas C. Rohrer

  • Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set.

    Iurii Sushko;Sergii Novotarskyi;Robert Körner;Anil Kumar Pandey

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

    Iurii Sushko;Elena Salmina;Vladimir A. Potemkin;Gennadiy Poda

  • A renaissance of neural networks in drug discovery

    Igor I Baskin;David Winkler;Igor V Tetko

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

    Alexandre Varnek;Denis Fourches;Dragos Horvath;Olga Klimchuk

  • Computing chemistry on the web.

    Igor V. Tetko

  • Transformer-CNN: Swiss knife for QSAR modeling and interpretation

    Pavel Karpov;Guillaume Godin;Igor V. Tetko

Frequent Co-Authors

Alessandro E. P. Villa
Alessandro E. P. Villa University of Lausanne
Alexander Tropsha
Alexander Tropsha University of North Carolina at Chapel Hill
Denis Fourches
Denis Fourches North Carolina State University
Hans-Werner Mewes
Hans-Werner Mewes Technical University of Munich
Eugene N. Muratov
Eugene N. Muratov University of North Carolina at Chapel Hill
Matthias Rupp
Matthias Rupp Luxembourg Institute of Science and Technology
Johann Gasteiger
Johann Gasteiger University of Erlangen-Nuremberg
Dragos Horvath
Dragos Horvath University of Strasbourg
Beat Schwaller
Beat Schwaller University of Fribourg
Hao Zhu
Hao Zhu Rutgers, The State University of New Jersey

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