Computational Methods in Drug Development
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 31 December 2024 | Viewed by 53
Special Issue Editor
Interests: structure prediction; regulation mechanisms; drug design
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Advancements in computational methods have significantly changed the drug development process, offering new solutions to speed up the discovery and improvement in therapeutic agents. These methods cover various technologies, from molecular modeling to artificial intelligence, and contribute to different stages of the process.
Recently, computational methods have significantly increased in areas such as predicting the structures of proteins, RNA, drug molecules, and their complexes, identifying new drug targets, and optimizing drug–receptor interactions. Experimental methods for uncovering molecular structures are often expensive and time-consuming, making computational methods efficient alternatives in these cases. They also help understand complex biological systems, enabling screening large chemical libraries and reducing the time and cost associated with traditional experimental approaches.
This Special Issue aims to gather the latest research and reviews on computational strategies in drug development. We encourage submissions that demonstrate innovative computational techniques, including computer-aided drug design, molecular docking and scoring, virtual screening, and the application of various machine learning approaches in drug discovery. By highlighting these advances, we aim to show the transformative potential of computational methods in developing new and efficacious therapeutics.
We welcome submissions discussing the challenges and opportunities in this rapidly evolving field, particularly interdisciplinary studies that combine computational methods with experimental validation. This Special Issue will provide an up-to-date overview of computational drug development and set the stage for future research directions.
Dr. Yunjie Zhao
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. Pharmaceuticals is an international peer-reviewed open access monthly 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 2900 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
- computational modeling
- DNA/RNA and protein
- drug discovery and design
- systems biology
- channels and membranes
- biomedical data analysis
- artificial intelligence
- molecule docking and scoring
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