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El. knyga: Exscalate4CoV: High-Performance Computing for COVID Drug Discovery

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This 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 publicprivate 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.

Preface (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)

Silvano Coletti is the founder and the CEO of Chelonia SA and completed laurea degree in Industrial Engineering. Mr. Coletti is the former adjunct professor of Global Entrepreneurship at Franklin University Switzerland (Lugano). Educated at Harvard Business School (USA), Silvano Coletti is a serial entrepreneur in life sciences and energy industries. He was a fellow at École Polytechnique Fédérale de Lausanne and Université Libre de Bruxelles where, at the end of 90s, he was invited from Nobel Laureate Prof. Ilya Prigogine studying thermodynamics of nonlinear systems. His professional credentials span over 25 years of company strategy and business development. Coletti serves as an advisor to senior executives at leading companies throughout the world and has served on the Board of Directors and Advisory Boards of listed corporations and startup companies and also the former United Nations delegate in New York headquarters on behalf of the largest pan-African NGO.

Gabriella Bernardi is a freelance journalist and writer. She graduated in physics from the University of Turin and also holds a masters degree in Journalism and Science Communication. She was awarded the Voltolino Prize for scientific journalism by the Italian Union of Scientific Journalists (UGIS). Since 2008, she has been a member of the European Union of Science Journalists Association (EUSJA). She is a member of the International Astronomical Union (IAU); she also serves on the Executive Committee Working Group Women in Astronomy. She has published in several newspapers and magazines that specialize in the popularization of astronomy and is the author of six astronomy books, three of which are in English and published by Springer. She collaborates with Chelonia SA as the social media manager for the Exscalate4CoV and LIGATE projects.





 
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