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  • 1.
    Vistoli, Giulio
    et al.
    Dipartimento di Scienze Farmaceutiche, Università Degli Studi di Milano, Milano, Italy.
    Manelfi, Candida
    EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy.
    Talarico, Carmine
    EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy.
    Fava, Anna
    EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy.
    Warshel, Arieh
    Department of Chemistry, University of Southern California, Los Angeles, USA.
    Tetko, Igor V.
    BIGCHEM GmbH, Valerystr, Germany; Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich-Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH), Neuherberg, Germany.
    Apostolov, Rossen
    KTH, School of Electrical Engineering and Computer Science (EECS), Centres, Centre for High Performance Computing, PDC.
    Ye, Yang
    Natural Products Chemistry Research Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China.
    Latini, Chiara
    High Performance Computing Dept, CINECA, Casalecchio di Reno, Bologna, Italy.
    Ficarelli, Federico
    High Performance Computing Dept, CINECA, Casalecchio di Reno, Bologna, Italy.
    Palermo, Gianluca
    DEIB–Politecnico di Milano, Milano, Italy.
    Gadioli, Davide
    DEIB–Politecnico di Milano, Milano, Italy.
    Vitali, Emanuele
    DEIB–Politecnico di Milano, Milano, Italy.
    Varriale, Gaetano
    SAS Institute Srl, Roma, Italy.
    Pisapia, Vincenzo
    SAS Institute Srl, Roma, Italy.
    Scaturro, Marco
    SAS Institute Srl, Milano, Italy.
    Coletti, Silvano
    Chelonia SA (AG), Allschwil, Switzerland.
    Gregori, Daniele
    E4 Computer Engineering S.p.A, Scandiano (RE), Italy, RE.
    Gruffat, Daniel
    Nanome Inc, San Diego, CA, USA.
    Leija, Edgardo
    Nanome Inc, San Diego, CA, USA.
    Hessenauer, Sam
    Nanome Inc, San Diego, CA, USA.
    Delbianco, Alberto
    EnI, San Donato Milanese, Italy.
    Allegretti, Marcello
    Dompé Farmaceutici S.p.A, L’Aquila, Italy.
    Beccari, Andrea R.
    EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy.
    MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions2023In: Expert Opinion on Drug Discovery, ISSN 1746-0441, E-ISSN 1746-045X, Vol. 18, no 8, p. 821-833Article in journal (Refereed)
    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.

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