Molecular Docking in Drug Discovery, 2nd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 31 July 2025 | Viewed by 635
Special Issue Editor
Interests: medicinal chemistry; natural products; antioxidants; anti-inflammatory activity; pharmacokinetics; drug design; structure–activity relationships
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Molecular docking remains a valuable tool in drug discovery. It is a fast and inexpensive technique for medicinal chemists to predict, identify, and synthesize compounds of potential biological interest, predict ligand-target interactions, or delineate structure–activity relationships (SAR) without the existence of other target modulators. Although initially, it was developed to identify the mechanisms and interactions of a ligand conformation within the binding pocket of a target molecule, many aspects remain challenging, and new approaches are being developed.
This Special Issue describes traditional applications of molecular docking in drug discovery. Recent developments in molecular docking approaches include machine learning and applications such as drug repurposing, adverse effects, polypharmacology, etc. Examination of the various approaches and methods of molecular docking and an exploration of the techniques used for interpreting and validating docking results can be included.
This Special Issue covers the entire field of molecular docking in drug discovery and can contain reviews, research articles, and methodological papers. Manuscripts using structure-based drug design are welcome for targeted drug discovery rational synthesis of agents. Moreover, newer and emerging approaches and applications of molecular dockings, such as algorithms in fragment-based approaches, available benchmarking sets, consensus methods, and machine learning algorithms, can be submitted.
The scope also encompasses the integration of molecular docking with other computational techniques and all future applications when combined with emergent techniques, such as artificial intelligence.
Dr. Eleni Pontiki
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
- computer aided drug design
- drug discovery
- molecular docking
- structure–activity relationships
- drug design
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Related Special Issue
- Molecular Docking in Drug Discovery in Molecules (10 articles)
