Special Issue "Exscalate4CoV: Innovative High Performing Computing (HPC) Strategies to Tackle Pandemic Crisis"
Deadline for manuscript submissions: 31 March 2022.
Interests: computational chemistry; drug design; cheminformatics; molecular docking; ADME predictions; lipophilicity
Special Issues and Collections in MDPI journals
Special Issue in International Journal of Molecular Sciences: New Avenues in Molecular Docking for Drug Design 2020
Special Issue in International Journal of Molecular Sciences: New Avenues in Molecular Docking for Drug Design 2021
Interests: rational drug design; virtual screening; predictive medicine; polypharmacology; quantitative system pharmacology; enumeration/annotation & bio-profiling of the synthesizable chemical space
The EXSCALATE4CoV (E4C) project aims to exploit the most powerful computing resources currently based in Europe to empower smart in silico drug design. Advanced computer-aided drug design (CADD) in combination with high-throughput biochemical and phenotypic screening will allow the rapid evaluation of the performed simulations and the reduction of time for the discovery of new drugs. Against a pandemic crisis, the rapid identification of effective treatments has indeed a dramatic relevance. E4C is mostly based on the already developed and validated EXSCALATE docking platform and its activities will be supported and empowered by three of the most powerful computer centers in Europe: CINECA, BSC, and JÜLICH. The E4C project will promptly disseminate its scientific outcomes to the research community, sharing all computational results and produced data trhough dedicated repositories. Thus, this Special Issue is intended as an E4C dissemination forum where all the obtained computational results will be carefully described with a view to fostering the deployment of the shared data for novel independent studies. Hence, all research groups which exploit the E4C shared outcomes for their own research are warmly invited to contribute to this Special Issue in order to achive a comprehensive picture of the various applications the shared data can offer and of the thus-obtained results.
For more details about E4C project, please see the following page:
Prof. Dr. Giulio Vistoli
Dr. Andrea Beccari
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 papers will be 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.
- Pandemic crisis
- In silico drug design
- Virtual screening
- Homologous models
- Molecular dynamics
- Drug repurposing
- High-performing computing