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Special Issue "Advancing Cheminformatics—A Theme Issue in Honor of Professor Jürgen Bajorath"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 31 May 2021.

Special Issue Editor

Dr. Martin Vogt
Guest Editor
Department of Life Science Informatics, b-it Institute of the University of Bonn, Bonn, Germany
Interests: mathematics and computer science; cheminformatics; virtual screening methods; algorithmic methods; mathematical, statistical, and data mining approaches for chemoinformatic questions

Special Issue Information

Dear Colleagues,

In the last 15–20 years, Prof. Dr. Jürgen Bajorath has been one of the leading figures in cheminformatics and in chemical information sciences. With over 700 publications to his name, he has shaped the field in many ways. His research focuses on the development of methods for the analysis and prediction of bioactive molecules and their application in pharmaceutical research. His publications cover a wide range of areas, including the development of methods and algorithms for:

  • molecular similarity analysis and computer-based hit and lead identification;
  • analysis, characterization, and visualization of systematical structure–activity relationships;
  • analysis of lead optimization efforts;
  • analysis of big data in medicinal chemistry.

Furthermore, Prof. Bajorath has made substantial contributions in the application of machine learning, data mining, and visualization techniques to the field.

Since 2004, Prof. Bajorath has served as the chair of Life Science Informatics at the Bonn-Aachen International Centers for Information Technology, which is associated with the University of Bonn, and where 30 PhD students have graduated successfully under his supervision in the past 16 years.

In 2015, he received the Herman Skolnik Award and in 2018 the National Award for Computers in Chemistry and Pharmaceutical Research from the American Chemical Society.

Considering his outstanding accomplishments, we would like to dedicate a Special Issue in honor of Prof. Jürgen Bajorath with a collection of reviews and original articles from his research areas.

Dr. Martin Vogt
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • cheminformatics
  • molecular similarity
  • virtual screening
  • structure–activity relationship
  • lead optimization
  • big data
  • machine learning
  • data mining
  • networks
  • visualization

Published Papers

This special issue is now open for submission.
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