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MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions
Dipartimento di Scienze Farmaceutiche, Università Degli Studi di Milano, Milano, Italy.
EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy.
EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy.
EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy.
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2023 (English)In: Expert Opinion on Drug Discovery, ISSN 1746-0441, E-ISSN 1746-045X, Vol. 18, no 8, p. 821-833Article in journal (Refereed) Published
Abstract [en]

Introduction: Collaborative computing has attracted great interest in the possibility of joining the efforts of researchers worldwide. Its relevance has further increased during the pandemic crisis since it allows for the strengthening of scientific collaborations while avoiding physical interactions. Thus, the E4C consortium presents the MEDIATE initiative which invited researchers to contribute via their virtual screening simulations that will be combined with AI-based consensus approaches to provide robust and method-independent predictions. The best compounds will be tested, and the biological results will be shared with the scientific community. Areas covered: In this paper, the MEDIATE initiative is described. This shares compounds’ libraries and protein structures prepared to perform standardized virtual screenings. Preliminary analyses are also reported which provide encouraging results emphasizing the MEDIATE initiative’s capacity to identify active compounds. Expert opinion: Structure-based virtual screening is well-suited for collaborative projects provided that the participating researchers work on the same input file. Until now, such a strategy was rarely pursued and most initiatives in the field were organized as challenges. The MEDIATE platform is focused on SARS-CoV-2 targets but can be seen as a prototype which can be utilized to perform collaborative virtual screening campaigns in any therapeutic field by sharing the appropriate input files.

Place, publisher, year, edition, pages
Taylor and Francis Ltd. , 2023. Vol. 18, no 8, p. 821-833
Keywords [en]
artificial intelligence, Collaborative computing, docking simulations, drug repurposing, SARS-CoV-2, virtual screening
National Category
Computer Sciences
Identifiers
URN: urn:nbn:se:kth:diva-334354DOI: 10.1080/17460441.2023.2221025ISI: 001026801600001PubMedID: 37424369Scopus ID: 2-s2.0-85164722943OAI: oai:DiVA.org:kth-334354DiVA, id: diva2:1789794
Note

QC 20230821

Available from: 2023-08-21 Created: 2023-08-21 Last updated: 2023-08-21Bibliographically approved

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Apostolov, Rossen

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