2026 Johann Gasteiger: Engineering and Technology Researcher – H-Index, Publications & Awards

D-Index & Metrics

Discipline name	D-Index	World Ranking	Current World Ranking	National Ranking	Current National Ranking	Publications	Citations
Chemistry	72	5144	4678	373	341	351	30639
Engineering and Technology	71	945	894	28	28	274	28828

Discipline name

D-Index

World Ranking

Current World Ranking

National Ranking

Current National Ranking

Publications

Citations

Chemistry

5144

4678

373

341

351

30639

Engineering and Technology

945

894

274

28828

Chemistry

D-Index

Citations

30639

World Ranking

5144

National Ranking

373

Engineering and Technology

D-Index

Citations

28828

World Ranking

945

National Ranking

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

4898
Citations
QSAR Modeling: Where have you been? Where are you going to?

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

2143
Citations
Virtual computational chemistry laboratory - design and description

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

1825
Citations
Neural Networks for Chemists: An Introduction

Jure Zupan;Johann Gasteiger

1190
Citations
Neural networks in chemistry and drug design

Jure Zupan;Johann Gasteiger

1162
Citations
Encyclopedia of computational chemistry

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

1103
Citations
Neural networks: A new method for solving chemical problems or just a passing phase?

J. Zupan;J. Gasteiger

878
Citations
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

Jens Sadowski;Johann Gasteiger;Gerhard Klebe

793
Citations
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

720
Citations
A new model for calculating atomic charges in molecules

Johann Gasteiger;Mario Marsili

690
Citations
Automatic generation of 3D-atomic coordinates for organic molecules

J. Gasteiger;C. Rudolph;J. Sadowski

625
Citations
Chemoinformatics: A Textbook

Johann Gasteiger;Thomas Engel

581
Citations
Electronegativity equalization: application and parametrization

Wilfried J. Mortier;Karin Van Genechten;Johann Gasteiger

580
Citations
FROM ATOMS AND BONDS TO THREE-DIMENSIONAL ATOMIC COORDINATES : AUTOMATIC MODEL BUILDERS

Jens. Sadowski;Johann. Gasteiger

537
Citations
Neural Networks in Chemistry

Johann Gasteiger;Jure Zupan

529
Citations
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

445
Citations
Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

Markus Wagener;Jens Sadowski;Johann Gasteiger

422
Citations
Deriving the 3D structure of organic molecules from their infrared spectra

Markus C Hemmer;Valentin Steinhauer;Johann Gasteiger

397
Citations
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

326
Citations
Handbook of Chemoinformatics

Johann Gasteiger

289
Citations