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MEDIATE - Molecular...
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions
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- Vistoli, Giulio (författare)
- Dipartimento di Scienze Farmaceutiche, Università Degli Studi di Milano, Milano, Italy
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- Manelfi, Candida (författare)
- EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy
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- Talarico, Carmine (författare)
- EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy
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- Fava, Anna (författare)
- EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy
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- Warshel, Arieh (författare)
- Department of Chemistry, University of Southern California, Los Angeles, USA
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- Tetko, Igor V. (författare)
- BIGCHEM GmbH, Valerystr, Germany; Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich-Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH), Neuherberg, Germany
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- Apostolov, Rossen (författare)
- KTH,Parallelldatorcentrum, PDC
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- Ye, Yang (författare)
- Natural Products Chemistry Research Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
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- Latini, Chiara (författare)
- High Performance Computing Dept, CINECA, Casalecchio di Reno, Bologna, Italy
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- Ficarelli, Federico (författare)
- High Performance Computing Dept, CINECA, Casalecchio di Reno, Bologna, Italy
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- Palermo, Gianluca (författare)
- DEIB–Politecnico di Milano, Milano, Italy
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- Gadioli, Davide (författare)
- DEIB–Politecnico di Milano, Milano, Italy
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- Vitali, Emanuele (författare)
- DEIB–Politecnico di Milano, Milano, Italy
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- Varriale, Gaetano (författare)
- SAS Institute Srl, Roma, Italy
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- Pisapia, Vincenzo (författare)
- SAS Institute Srl, Roma, Italy
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- Scaturro, Marco (författare)
- SAS Institute Srl, Milano, Italy
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- Coletti, Silvano (författare)
- Chelonia SA (AG), Allschwil, Switzerland
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- Gregori, Daniele (författare)
- E4 Computer Engineering S.p.A, Scandiano (RE), Italy, RE
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- Gruffat, Daniel (författare)
- Nanome Inc, San Diego, CA, USA
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- Leija, Edgardo (författare)
- Nanome Inc, San Diego, CA, USA
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- Hessenauer, Sam (författare)
- Nanome Inc, San Diego, CA, USA
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- Delbianco, Alberto (författare)
- EnI, San Donato Milanese, Italy
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- Allegretti, Marcello (författare)
- Dompé Farmaceutici S.p.A, L’Aquila, Italy
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- Beccari, Andrea R. (författare)
- EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy
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Dipartimento di Scienze Farmaceutiche, Università Degli Studi di Milano, Milano, Italy EXSCALATE, Dompé Farmaceutici Sp.A, Napoli, Italy (creator_code:org_t)
- Taylor and Francis Ltd. 2023
- 2023
- Engelska.
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Ingår i: Expert Opinion on Drug Discovery. - : Taylor and Francis Ltd.. - 1746-0441 .- 1746-045X. ; 18:8, s. 821-833
- Relaterad länk:
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Datavetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Computer Sciences (hsv//eng)
Nyckelord
- artificial intelligence
- Collaborative computing
- docking simulations
- drug repurposing
- SARS-CoV-2
- virtual screening
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Vistoli, Giulio
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Manelfi, Candida
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Talarico, Carmin ...
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Fava, Anna
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Warshel, Arieh
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Tetko, Igor V.
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Apostolov, Rosse ...
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Ye, Yang
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Latini, Chiara
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Ficarelli, Feder ...
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Palermo, Gianluc ...
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Gadioli, Davide
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Vitali, Emanuele
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Varriale, Gaetan ...
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Pisapia, Vincenz ...
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Scaturro, Marco
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Coletti, Silvano
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Gregori, Daniele
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Gruffat, Daniel
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Leija, Edgardo
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Hessenauer, Sam
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Delbianco, Alber ...
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Allegretti, Marc ...
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Beccari, Andrea ...
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