Cutting-Edge Studies of Computational Approaches in Drug Discovery
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (31 October 2023) | Viewed by 217
Special Issue Editor
Interests: medicinal chemistry; drug design; ligand–protein binding, molecular interactions; molecular modeling; hit identification; lead optimization
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue is entitled “Cutting-Edge Studies of Computational Approaches in Drug Discovery”. The contribution of computational methodologies to drug discovery is no longer a matter of dispute, and most of the world’s pharmaceutical and biotechnology companies use molecular modeling tools. Computer-aided drug design comprises computational methods and resources that are used to facilitate the design and discovery of new therapeutic solutions. Docking, pharmacophore modeling, artificial intelligence, and molecular dynamics simulations are examples of computational techniques that are widely used in hit identification, hit-to-lead, and lead optimization campaigns. Beyond these fundamental steps in the drug discovery process, today, computational chemistry also plays a key role in the ADMET prediction of potential drugs.
This Special Issue welcomes submissions from researchers in the field of computational drug discovery and design, including original research and review articles related to this field.
Prof. Dr. Tiziano Tuccinardi
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. 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.
Keywords
- docking
- pharmacophore modeling
- free energy calculation
- artificial intelligence
- molecular dynamics
- ADMET prediction
- computer-aided drug design
- lead optimization
- QSAR and 3D-QSAR
- virtual screening
