Computational Drug Discovery and Design

Dear Colleagues,

The use of computational methods is still routine in drug discovery and optimization.

Recent advances in protein structures availability, from both novel experimental or in silico techniques, strongly boost the entire drug discovery process.

Currently, computer-aided drug design gains advantages from the application of artificial intelligence (AI) techniques at several steps of the drug development pipeline.

To address the central challenge of evaluating and predicting the biological effects of chemicals, computational approaches can be employed at differential levels (target/lead) across drug development, representing a key resource for medicinal scientists to enhance/fasten the optimization of small molecules.

For this Special Issue, we invite the submission of original contributions, short communications, or review articles that describe the application of simulations as well as artificial intelligence techniques for the design and optimization of therapeutic molecules such as small molecules, peptides and antibodies. We encourage the submission of purely in silico studies, as well as computational studies with experimental validations.

Dr. Jacopo Sgrignani
Dr. Antonella Paladino
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 250 words) can be sent to the Editorial Office for assessment.

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.