LEADER 04673nam 2200517 450 001 9910720068003321 005 20230801215623.0 010 $a9783031306914$b(electronic bk.) 010 $z9783031306907 024 7 $a10.1007/978-3-031-30691-4 035 $a(MiAaPQ)EBC7244255 035 $a(Au-PeEL)EBL7244255 035 $a(DE-He213)978-3-031-30691-4 035 $a(OCoLC)1378389330 035 $a(PPN)270614516 035 $a(EXLCZ)9926561914200041 100 $a20230801d2023 uy 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aExscalate4CoV $eHigh-Performance Computing for COVID Drug Discovery /$fSilvano Coletti and Gabriella Bernardi, editors 205 $aFirst edition. 210 1$aCham, Switzerland :$cSpringer Nature Switzerland AG,$d[2023] 210 4$dİ2023 215 $a1 online resource (96 pages) 225 1 $aSpringerBriefs in Applied Sciences and Technology Series 311 08$aPrint version: Coletti, Silvano Exscalate4CoV Cham : Springer International Publishing AG,c2023 9783031306907 320 $aIncludes bibliographical references. 327 $aPreface (Arieh Warshel) -- Acknowledgments -- How should this text be read -- Chapter 1 Introduction (Silvano Coletti, Marcello Allegretti) -- Chapter 2 A European Drug Discovery Platform: From In Silico to Experimental Validation (Gianluca Palermo, Daniela Iaconis, Philip Gribbon) -- Chapter 3 The Drug Repurposing Strategy in the Exscalate4CoV Project: Raloxifene Clinical Trials (Andrea Beccari, Lamberto Dionigi, Emanuele Nicastri, Candida Manelfi, Elizabeth Gavioli) -- Chapter 4 The High-Performance Computing Resources for the Exscalate4CoV Project (Andrew Emerson, Federico Ficarelli, Gianluca Palermo, Freancesco Frigerio) -- Chapter 5 The Impact of the Scientific Metaverse on the Biotech Industry: How Virtual Reality Helped Researchers Fight Back Against COVID-19 (Carmine Talarico, Edgardo Leija) -- Chapter 6 From Genome to Variant Interpretation Through 3D Protein Structures (Janani Durairaj, Leila Tamara Alexander, Gabriel Studer, Gerardo Tauriello, Ingrid Guarnetti Prandi, Rosalba Lepore, Giovanni Chillemi, Torsten Schwede) -- Chapter 7 The Role of Structural Biology Task Force: Validation of the Binding Mode of Repurposed Drugs Against SARS-CoV-2 Protein Targets (Paola Storici, Elisa Costanzi, Stefano Morasso) -- Chapter 8 Drug Discovery and Big Data: From Research to the Community (Luca Barbanotti, Marta Cicchetti, Gaetano Varriale) -- Chapter 9 Exploiting Drug Discovery Research for Educational Purposes (Giuliana Catara, Cristina Rigutto) -- Chapter 10 Beyond the Exscalate4CoV Project: LIGATE and REMEDI4ALL Projects (Carmine Talarico, Davide Graziani, Andrea R. Beccari) -- Conclusion (Thomas Skordas). 330 $aThis book highlights the different aspects of the research project ?E4C Horizon 2020 European Project? aimed at fighting the coronavirus by combining the best supercomputing resources and artificial intelligence with state-of-the-art experimental facilities up through clinical validation. Coronavirus disease has become an important public issue across the globe since December 2019. There is an urgent need to develop potent anti-COVID-19 agents for the prevention of the outbreak and stop viral infections. To this aim, a public?private consortium composed by European and national infrastructures, center of excellence, universities, and a pharmaceutical company started the E4C Horizon 2020 European Project: Its core idea was to use the EXaSCale smArt pLatform Against paThogEns (EXSCALATE) supercomputing platform for a process known as ?drug repurposing?, namely to identify the most promising safe in man drugs for immediate treatment of the already infected population and then novel pan-coronavirus inhibitors to address future emergencies. This ambitious goal exploited a ?chemical library? of 500 billion molecules, thanks to a processing capacity of more than 3 million molecules per second, made available by the computing power of the EXSCALATE platform. 410 0$aSpringerBriefs in applied sciences and technology. 606 $aArtificial intelligence$xMedical applications 606 $aHigh performance computing 615 0$aArtificial intelligence$xMedical applications. 615 0$aHigh performance computing. 676 $a610.285 702 $aColetti$b Silvano 702 $aBernardi$b Gabriella 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 912 $a9910720068003321 996 $aExscalate4CoV$93417830 997 $aUNINA