Special Issue "Virtual Screening"
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: 30 November 2023 | Viewed by 12377
Interests: drug design; homology modeling; molecular docking calculations; virtual screening; 3D-QSAR analyses
Special Issues, Collections and Topics in MDPI journals
Special Issue in Pharmaceuticals: Cystic Fibrosis and Rare Mutations: New Promising Approaches via Proteostase Modulators
Special Issue in Pharmaceuticals: 20th Anniversary of Pharmaceuticals–Drug Design and Pharmacological Advances in Neurodegenerative Disease
Drug discovery is a time-consuming and expensive process, usually carried out through rational design methods or HTS (high-throughput screening) of large libraries of compounds. This requires appropriate experimental models to evaluate and validate the therapeutic potential of the new putative hit compounds and then specific biological assays and clinical trials to evaluate the safety and efficacy profiles of the discovered molecules. Much effort has been made to rationalize, speed up, and lower the costs of the drug discovery process. In this context, virtual screening (VS) is becoming an increasingly fast and inexpensive approach for identifying and selecting biologically active molecules targeting pharmaceutically relevant proteins. The rapid development of new tools to better understand the structure and function of proteins and their pathophysiological correlations has uncovered new promising targets to be exploited for the design and optimization of novel therapeutic approaches. Virtual screening relying on structure-based strategies opens up opportunities to speed up efforts in the search for novel drugs, addressing new challenges in the modern medicinal chemistry scenario. In addition, virtual screening represents a useful tool for performing effective drug repositioning for existing drugs in market, with a remarkable reduction in developmental costs of the whole drug discovery process. This Special Issue will cover all different aspects of virtual screening methodology and applications, leading to hit compounds or to optimized leads based on the structural knowledge of the target, including X-ray crystallography or homology modeling-based structures, or integrated bioinformatics pipelines for fast drug identification.
Dr. Elena Cichero
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.
- virtual screening
- orphan target
- drug repositioning