Computer-Aided Development: Recent Advances and Expectations

Dear Colleagues,

Computer-aided drug development involves the application of information technologies to identify and develop, on a rational ground, chemical compounds with therapeutic potential. Most often, this encompasses the identification, design and/or modification of an active scaffold (or the combination of known active scaffolds). Classically, drug design processes have focused on the molecular determinants of the interactions between drug candidates and their intended molecular target(s). Nevertheless, in modern times, drug discovery and design are conceived as a particularly complex multiparameter optimization task due to the complicated, often conflicting, property requirements. Computational approaches are also being actively investigated to propose novel pharmacological targets, optimize the design of clinical trials and partially replace participants by computational counterparts (avatar clinical research).

For this Special Issue of Pharmaceutics, we welcome the submission of primary research and review articles that are focused on drug design, drug development, de novo drug design, molecular dynamics, artificial intelligence/machine learning and network pharmacology.

Prof. Dr. Alan Talevi
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 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. Pharmaceutics 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 2900 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.

• ADME
• ADMET
• antitarget
• drug design
• computer-aided drug design
• computer-assisted drug design
• computer-guided drug design
• ligand-based approaches
• machine learning
• deep learning
• de novo drug design
• fragment-based drug design
• avatar clinical research