World's Best Scientists 2026 revealed!

D-Index & Metrics

Chemistry

D-Index
72
Citations
30639
World Ranking
5144
National Ranking
373

Engineering and Technology

D-Index
71
Citations
28828
World Ranking
945
National Ranking
28

Overview

Johann Gasteiger is affiliated with the University of Erlangen-Nuremberg in Germany. Their research spans across multiple areas within computer science and biochemistry, genetics, and molecular biology, with a particular focus on computational approaches to drug discovery and molecular studies.

Their main fields of study include:

  • Computer Science
  • Biochemistry, Genetics and Molecular Biology

Within these fields, their work delves into various subfields such as:

  • Computational Theory and Mathematics
  • Molecular Biology
  • Materials Chemistry
  • Infectious Diseases
  • Oncology

The primary research topics covered by Johann Gasteiger's publications are:

  • Computational Drug Discovery Methods
  • Machine Learning in Materials Science
  • Genetics, Bioinformatics, and Biomedical Research
  • Metabolomics and Mass Spectrometry Studies
  • HIV/AIDS drug development and treatment
  • Drug Transport and Resistance Mechanisms
  • Molecular spectroscopy and chirality

Their recent papers showcase a range of relevant contributions, including:

  • Chemistry in Times of Artificial Intelligence (2020), published in ChemPhysChem
  • Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds (2022), published in Journal of Cheminformatics
  • Performance of Radial Distribution Function-Based Descriptors in the Chemoinformatic Studies of HIV-1 Protease (2020), published in Future Medicinal Chemistry
  • My 50 Years with Chemoinformatics (2024), published in Molecular Informatics
  • QSAR Modeling: Where Have You Been? Where Are You Going To? (2020), published by UNC Libraries

Frequent co-authors collaborating with Johann Gasteiger include:

  • Jürgen Bajorath
  • Ana L. Chávez-Hernández
  • Miquel Duran-Frigola
  • Eli Fernández-de Gortari
  • Edgar López-López

Their work has been disseminated primarily in the following publication venues:

  • Molecular Informatics
  • ChemPhysChem
  • Journal of Cheminformatics
  • Future Medicinal Chemistry
  • UNC Libraries

Best Publications

  • ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES

    Johann Gasteiger;Mario Marsili

  • QSAR Modeling: Where have you been? Where are you going to?

    Artem Cherkasov;Eugene N. Muratov;Eugene N. Muratov;Denis Fourches;Alexandre Varnek

  • Virtual computational chemistry laboratory - design and description

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

  • Neural Networks for Chemists: An Introduction

    Jure Zupan;Johann Gasteiger

  • Neural networks in chemistry and drug design

    Jure Zupan;Johann Gasteiger

  • Encyclopedia of computational chemistry

    Peter R. Schreiner;Norman L. Allinger;Terry W. Clark;Johann Gasteiger

  • Neural networks: A new method for solving chemical problems or just a passing phase?

    J. Zupan;J. Gasteiger

  • Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

    Jens Sadowski;Johann Gasteiger;Gerhard Klebe

  • 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

  • A new model for calculating atomic charges in molecules

    Johann Gasteiger;Mario Marsili

  • Automatic generation of 3D-atomic coordinates for organic molecules

    J. Gasteiger;C. Rudolph;J. Sadowski

  • Chemoinformatics: A Textbook

    Johann Gasteiger;Thomas Engel

  • Electronegativity equalization: application and parametrization

    Wilfried J. Mortier;Karin Van Genechten;Johann Gasteiger

  • FROM ATOMS AND BONDS TO THREE-DIMENSIONAL ATOMIC COORDINATES : AUTOMATIC MODEL BUILDERS

    Jens. Sadowski;Johann. Gasteiger

  • Neural Networks in Chemistry

    Johann Gasteiger;Jure Zupan

  • The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity

    Jan H. Schuur;and Paul Selzer;Johann Gasteiger

  • Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

    Markus Wagener;Jens Sadowski;Johann Gasteiger

  • Deriving the 3D structure of organic molecules from their infrared spectra

    Markus C Hemmer;Valentin Steinhauer;Johann Gasteiger

  • Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method

    W. J. Dunn;S. Wold;U. Edlund;S. Hellberg

  • Handbook of Chemoinformatics

    Johann Gasteiger

Frequent Co-Authors

Ivar Ugi
Ivar Ugi Technical University of Munich
Rolf Huisgen
Rolf Huisgen Ludwig-Maximilians-Universität München
Igor V. Tetko
Igor V. Tetko Helmholtz Zentrum München
Andreas Zell
Andreas Zell University of Tübingen
Roberto Todeschini
Roberto Todeschini University of Milano-Bicocca
Ulrike Holzgrabe
Ulrike Holzgrabe University of Würzburg
Gerhard Klebe
Gerhard Klebe Philipp University of Marburg
Alexandre Varnek
Alexandre Varnek University of Strasbourg
Stefano Moro
Stefano Moro University of Padua
Ulrich S. Schubert
Ulrich S. Schubert Friedrich Schiller University Jena

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