IntroductionCollaborative 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 coveredIn 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 opinionStructure-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.

MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions / G. Vistoli, C. Manelfi, C. Talarico, A. Fava, A. Warshel, I.V. Tetko, R. Apostolov, Y. Ye, C. Latini, F. Ficarelli, G. Palermo, D. Gadioli, E. Vitali, G. Varriale, V. Pisapia, M. Scaturro, S. Coletti, D. Gregori, D. Gruffat, E. Leija, S. Hessenauer, A. Delbianco, M. Allegretti, A.R. Beccari. - In: EXPERT OPINION ON DRUG DISCOVERY. - ISSN 1746-045X. - 18:8(2023 Aug), pp. 821-833. [10.1080/17460441.2023.2221025]

MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions

G. Vistoli
Primo
;
2023

Abstract

IntroductionCollaborative 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 coveredIn 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 opinionStructure-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.
Collaborative computing; SARS-CoV-2; artificial intelligence; docking simulations; drug repurposing; virtual screening
Settore CHIM/08 - Chimica Farmaceutica
   EXaSCale smArt pLatform Against paThogEns for Corona Virus (EXSCALATE4CoV)
   EXSCALATE4CoV
   EUROPEAN COMMISSION
   H2020
   101003551
ago-2023
10-lug-2023
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/1009370
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