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Special Issue "Advances in Computational Chemistry for Drug Design, Discovery and Screening"
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 15 November 2023 | Viewed by 35356
Special Issue Editors
Interests: computational drug discovery; molecular simulations; protein structure and functions
Interests: computational biology and chemistry; bioinformatics; medicinal chemistry; structural biology; molecular modeling; molecular dynamics; docking; G-protein-coupled receptors; amyloids; membranes
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Special Issue Information
This Special Issue will provide up-to-date information on computational methods and technology in modern drug discovery. Current drug discovery is a long and risky task. It takes at least ten years and one billion dollars. How to speed up drug development and save costs has become an essential topic in the pharmaceutical industry. New advances in computational biology such as molecular modeling, molecular dynamics, virtual screening, and, more recently, artificial intelligence play more and more important roles. Many tedious and time-consuming steps can be replaced or facilitated by these technologies. This could lead to noticeable savings in the costs of modern drug discovery, in terms of both time and finance.
Contributions to this Special Issue may cover all advances related to computational drug discovery, including new target identification, virtual screening, drug design, lead optimization, properties prediction by artificial intelligence, binding energy calculation, WebGL based real-time simulation and data analysis, molecular dynamics simulation, and drug re-purposing.
Dr. Shuguang Yuan
Prof. Dr. Sławomir Filipek
Dr. Hideya Nakamura
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 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.
- computational drug design
- molecular modeling
- virtual screening
- protein–ligand interactions
- molecular dynamics simulation
- binding energy calculation
- artificial intelligence