دورية أكاديمية
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions
| العنوان: | MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions |
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| المؤلفون: | Vistoli, Giulio, Manelfi, Candida, Talarico, Carmine, Fava, Anna, Warshel, Arieh, Tetko, Igor V, Apostolov, Rossen, Ye, Yang, Latini, Chiara, Ficarelli, Federico, Palermo, Gianluca, Gadioli, Davide, Vitali, Emanuele, Varriale, Gaetano, Pisapia, Vincenzo, Scaturro, Marco, Coletti, Silvano, Gregori, Daniele, Gruffat, Daniel, Leija, Edgardo, Hessenauer, Sam, Delbianco, Alberto, Allegretti, Marcello, Beccari, Andrea R |
| المساهمون: | Vistoli, Giulio, Manelfi, Candida, Talarico, Carmine, Fava, Anna, Warshel, Arieh, Tetko, Igor V, Apostolov, Rossen, Ye, Yang, Latini, Chiara, Ficarelli, Federico, Palermo, Gianluca, Gadioli, Davide, Vitali, Emanuele, Varriale, Gaetano, Pisapia, Vincenzo, Scaturro, Marco, Coletti, Silvano, Gregori, Daniele, Gruffat, Daniel, Leija, Edgardo, Hessenauer, Sam, Delbianco, Alberto, Allegretti, Marcello, Beccari, Andrea R |
| سنة النشر: | 2023 |
| المجموعة: | RE.PUBLIC@POLIMI - Research Publications at Politecnico di Milano |
| مصطلحات موضوعية: | Collaborative computing, SARS-CoV-2, artificial intelligence, docking simulations, drug repurposing, virtual screening |
| الوصف: | 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. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| العلاقة: | info:eu-repo/semantics/altIdentifier/pmid/37424369; info:eu-repo/semantics/altIdentifier/wos/WOS:001026801600001; volume:18; issue:8; firstpage:821; lastpage:833; numberofpages:13; journal:EXPERT OPINION ON DRUG DISCOVERY; https://hdl.handle.net/11311/1252966Test; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85164722943; https://doi.org/10.1080/17460441.2023.2221025Test |
| DOI: | 10.1080/17460441.2023.2221025 |
| الإتاحة: | https://doi.org/10.1080/17460441.2023.2221025Test https://hdl.handle.net/11311/1252966Test |
| حقوق: | info:eu-repo/semantics/openAccess |
| رقم الانضمام: | edsbas.20391DD |
| قاعدة البيانات: | BASE |
| DOI: | 10.1080/17460441.2023.2221025 |
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