Computational Studies in Drug Design and Discovery
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 31 May 2025 | Viewed by 4389
Special Issue Editor
Interests: medicinal chemistry; GPCR; enzyme; neuroprotective agents; cystic fibrosis; cancer; molecular modeling; virtual screening; homology modeling; repositioning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Molecular modelling approaches in drug design, such as ligand- and structure-based computational methods, represent widely exploited tools to guide the discovery of novel bioactive molecules.
The identification of novel putative drugs requires experimental assays to validate the therapeutic effectiveness as well as the safety profile of the newly developed compounds. In this context, computational studies represent an intriguing opportunity to accelerate the hit-to-lead and lead optimization process and to lower the costs of drug discovery.
The rapid development of new approaches to better explore novel druggable targets has uncovered new promising perspectives for the rational design and optimization of drug candidates. Structure-based strategies including homology modelling and molecular dynamics techniques as well as ligand-based methods are known exploited tools in the modern medicinal chemistry scenario. Drug repositioning also has emerged as a promising approach to accelerate the drug design and development process. This kind of strategy offers a cost-effective and time-efficient solution for the identification of novel bioactive compounds endowed with a broader spectrum of activity with respect to those already known or described in the literature.
This Special Issue will cover all different aspects of computational methods in drug design leading to the identification of novel hit compounds or optimized analogues, as confirmed by following experimental data. This Special Issue invites both reviews and original articles that shed light on the rational design and hit-to-lead optimization process aided by molecular modelling techniques. Experimental assays validating the whole study are required, giving strong support to the applied strategy. This Special Issue aims to summarize the state of the art, and the latest findings published in medicinal chemistry thanks to the 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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
- molecular docking
- homology modeling
- repositioning
- virtual screening
- QSAR
- molecular dynamics
- ADME prediction
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.
Further information on MDPI's Special Issue policies can be found here.
