Computational Studies and Drug Design
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 15 December 2025 | Viewed by 8
Special Issue Editor
Interests: GPCR-targeting compounds; enzymes; QSAR; virtual screening; computational methods; drug design; pharmacophore modeling
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational methods include essential strategies for high-throughput data analysis in drug target identification, mechanism-based drug discovery, drug design and drug repurposing. These approaches are supported by ligand- and structure-based calculations. The identification of novel putative drugs requires experimental assays to confirm the therapeutic effectiveness and the safety profile of the proposed derivatives. In this context, the design of multi-target compounds as well as repurposing campaigns open intriguing opportunities towards novel drug-like molecules. While the discovery of a multi-target scaffold allows the development of new drugs with different biological effects, drug repurposing, or repositioning, is a strategy employed in pursuit of novel therapeutic applications for already-approved drugs, expanding their usage spectrum beyond primary medical indications.
This Special Issue will cover all different aspects of mechanism-based computational methods in drug design, as confirmed by following experimental data for the newly developed compounds. It invites both reviews and original articles regarding the design and optimization of multi-target-compounds or repositioned ligands, by molecular modelling techniques and ADMET property prediction. Structure-based studies deciphering the mechanism of action of newly synthesized derivatives are also desired. This Special Issue aims to summarize the state of the art and the latest studies in medicinal chemistry thanks to mechanism-based computer-assisted drug design.
Dr. Elena Cichero
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
- virtual screening
- repositioning
- multi-target compounds
- molecular docking
- pharmacophore modeling
- ADMET
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