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Special Issue "Artificial Intelligence in Drug Discovery: Search, Data and Text Mining, Analytics, and Visualization"

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".

Deadline for manuscript submissions: 31 August 2021.

Special Issue Editor

Dr. Igor Tetko
E-Mail Website
Guest Editor
Helmholtz Zentrum Muenchen - German Research Center for Environmental Health and BIGCHEM GmbH, Neuherberg, Germany
Interests: chemoinformatics; on-line chemical modeling environment; OCHEM; quantitative structure-activity/property relationship; QSAR/QSPR; computational chemistry; machine learning; chemical and environmental toxicology databases; e-learning; web tools

Special Issue Information

Dear Colleagues,

This Special Issue is intended to collect the latest advances in the field of AI, text and data mining, analytics, digitization 2.0, deep learning, visualization, etc. as they apply to drug discovery. The Issue topics include, but are not limited to:

  • AI, machine learning, machine translation and deep learning;
    New tools for competitive intelligence for the optimization of chemical compounds;
  • Search engine development, personalization, collaborative filtering for analysis of Big Data in drug discovery;
  • Semantic technologies for the analysis of biologically related targets, such as protein kinases;
  • New visualization tools and mapping of the chemical space;
  • Innovative tools for analyzing or manipulating big data for the identification of new targets for drug discovery;
  • Text, image, and data mining tools to extract molecular properties and activities from books and pdf files;
  • Advances in text searching and analysis (e.g., patents, techno-economic reports and news), mining, mapping and analysis for drug discovery;
  • User identification and the testing of new information tools to accelerate compound development;
  • Training and adoption of novel AI tools by pharma and academy.

The Special Issue is linked to the 2021 AI-SDV Conference http://www.ai-sdv.com, which will take place in Nice, 4–5 October 2021. The authors submitting articles to this Special Issue are kindly invited to participate in the conference and present their results there. The deadline to submit an abstract to the conference is 30 April.

Dr. Igor Tetko
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.


  • drug discovery
  • big data
  • AI
  • deep learning
  • text mining
  • chemical reactions
  • yield prediction
  • data visualization
  • LSTM
  • transformers
  • CNN
  • image to SMILES

Published Papers

This special issue is now open for submission.
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