Dear Colleagues,

Today, the contribution of computational methodologies to drug discovery is no longer in doubt, and all major world pharmaceutical, academic, and biotechnology companies use computational design tools. Computer-aided drug design includes computational methods and resources that are used to facilitate the design and discovery of new bioactive chemical entities, including natural compounds with potentially nutraceutical activity.

The confirmation of the usefulness of these methodologies came in 2013, when the Nobel prize for chemistry was awarded to Martin Karplus, Michael Levitt, and Arieh Warshel “for the development of multiscale models for complex chemical systems”; thus, from this point of view, chemistry is an experimental science, but theoretical chemists are providing answers to questions about how to design drugs to fit with their target molecules.

In this Special Issue, we encourage authors to submit manuscripts in the form of a research paper, review, or communication that contributes positively in each aspect of medicinal chemistry and drug discovery, from the design of high-throughput screening libraries to providing estimations of the molecular properties required for drug molecules, improving our understanding of how they interact with biological targets of pharmaceutical interest.

This Special Issue will accept original research papers, high-quality reviews, and communications in the field of computational methods in drug design and food chemistry.

Dr. Giosuè Costa
Dr. Isabella Romeo
Guest Editors

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 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 docking and structure-based virtual screening
• Fragment-based drug design
• Advances in molecular dynamics simulations and free-energy calculations applicable in drug design
• QM applications in drug discovery
• Pharmacophore modeling
• In silico absorption, distribution, metabolism, and excretion (ADME)
• Computational methods for drug target profiling and polypharmacology
• Integrating structure- and ligand-based approaches for computer-aided drug design
• Multi-target rational drug design
• Computer-aided drug repurposing
• In silico toxicology