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Special Issue "QSAR and Chemoinformatics Tools for Modeling"

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: 30 June 2019

Special Issue Editor

Guest Editor
Prof. Dr. Roberto Todeschini

Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, University of Milano-Bicocca, Milano 20126, Italy
Website | E-Mail
Phone: +39 02 64482820
Fax: +39 02 64482839
Interests: chemometric, QSAR/QSPR, multi-criteria decision making, molecular descriptors, software development

Special Issue Information

Dear Colleagues,

In the past decade, quantitative structure–activity relationships (QSARs) have become a well-established field of scientific research, a field where many different mathematical tools are applied to detect predictive relationships between molecular structure and pharmacological activities, toxicological/ecotoxicological properties, and adverse effects of molecules on human health.
In the proposed Special Issue, the main idea is not only to present QSAR results on new datasets/modelling campaigns, but also to compare different chemometric and chemoinformatic tools on benchmark data sets, especially including (together with the classical regression and classification methods) read-across approaches, ranking models, machine learning, and deep learning methods.
Authors are also invited to pay attention to the concept of the applicability domain of the models, their prediction ability, and models obtained by data fusion and consensus approaches.
Molecular applications aimed to model endocrine disruptors effects, carcinogenicity, and mutagenicity as well as studies on omics data will be particularly appreciated.

Prof. Dr. Roberto Todeschini
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 monthly 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 1800 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.


  • QSAR
  • QSPR
  • chemometrics
  • chemoinformatics
  • machine learning
  • applicability domain
  • regression models
  • classification models
  • ranking models
  • consensus models
  • molecular descriptors
  • omics data
  • endocrine disruptors
  • carcinogenicity
  • mutagenicity

Published Papers

This special issue is now open for submission.
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