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Chemoinformatics in Drug Design: Achievements and Challenges

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

Deadline for manuscript submissions: closed (30 September 2021) | Viewed by 713

Special Issue Editors

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Guest Editor
Kragujevac Center for Computational Biochemistry, Department of Chemistry, Faculty of Science, University of Kragujevac, Radoja Domanovića 12, 34000 Kragujevac, P.O. Box 60, Serbia
Interests: biochemistry; computer-aided drug design; cheminformatics; bioinformatics
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Special Issue Information

Dear Colleagues,

Chemoinformatics is a general word implying the massive use of informatics and software engineering in the chemistry field. In particular, in this topic, the focus is on medicinal chemistry and all the methods and their assessment in developing bioactive molecules. Experimental data should always be used to assess the chemoinformatic application, whereas methodology manuscripts will be considered also in absence of experimental data, but deep comparison with state-of-the-art methods should be included.

Dr. Rino Ragno
Dr. Milan Mladenović
Guest Editors

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 submissions that pass pre-check are 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 2700 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.


  • Molecular descriptor development: Topological invariants as promising tools for determining structure-activity and structure-property relations in molecules and their predictive potentials
  • Development of methods for qualities assessments of topological descriptors
  • Current methods vs. artificial intelligence in: Ligand-based drug design
  • Structure-based drug design
  • Analysis of drug mixtures effects
  • Artificial intelligence in: Development of molecular descriptors
  • QSAR, QSPR, and proteochemometrics modeling
  • Predicting the drug activity/property
  • De novo drug design
  • Plant medicinal chemistry application
  • Drug toxicity prediction
  • Drug bioavailability
  • Prediction of retrosynthesis pathways, synthetic routes, reaction mechanisms, and reaction yields
  • Polypharmacology drug design
  • Design of selective drugs
  • Design of drug mixture or combinations
  • Automated workflows in drug design
  • Automated workflows in chemical synthesis
  • Teaching methods for the use of artificial intelligence for drug design

Published Papers

There is no accepted submissions to this special issue at this moment.
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