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Special Issue "Environmentally benign Drugs by Design"

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

Deadline for manuscript submissions: 30 April 2023 | Viewed by 424

Special Issue Editors

Dr. Simone Brogi
E-Mail Website
Guest Editor
Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy
Interests: in silico pharmacology; computational toxicology; computer-aided drug design; modeling and simulation; infectious diseases
Special Issues, Collections and Topics in MDPI journals
Dr. Alberto Manganaro
E-Mail Website
Guest Editor
Kode Chemoinformatics. Lungarno Galilei, 1 - 56125 Pisa, Italy
Interests: machine learning; chemoinformatics; molecular modeling; molecular descriptors; QSAR/QSPR; research informatics solutions development

Special Issue Information

Dear Colleagues,

We are preparing a Special Issue in the computational ecotoxicology field, which is attracting the attention of researchers due to the possibility of designing novel potential drugs while avoiding any harmful effects to the environment. In fact, active ingredients from medicines and their metabolites can get into the environment through various routes, and once there they can prove harmful to wildlife and ecosystems.

In the EU, new medicines are required to undergo an environmental risk assessment for active pharmaceutical ingredients (APIs) that is typically performed at the end of the development process and so far only a few thousand APIs in use have been assessed. The challenge is to identify the potential environmental risks of new APIs during the early stages of the drug discovery process. This can be realized by using existing and new quantitative structure–activity relationships (QSAR) models for environmental endpoints as well as in silico models based on machine learning algorithms. By using these computational techniques, it is possible to rationally design environmentally safe molecules and replace critical functional groups without affecting the biological activity in humans.

For this Special Issue of Molecules, we invite researchers in the computational toxicology/ecotoxicology field to submit original research articles, short communications, and review articles related to the development and application of predictive toxicological tools.

Dr. Simone Brogi
Prof. Dr. Vincenzo Calderone
Dr. Alberto Manganaro
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 2300 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.

Published Papers

This special issue is now open for submission.
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