MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions

Author:

Vistoli Giulio1,Manelfi Candida2,Talarico Carmine2,Fava Anna2,Warshel Arieh3,Tetko Igor V.45,Apostolov Rossen6,Ye Yang7,Latini Chiara8,Ficarelli Federico8,Palermo Gianluca9ORCID,Gadioli Davide9,Vitali Emanuele9,Varriale Gaetano10,Pisapia Vincenzo10,Scaturro Marco11,Coletti Silvano12,Gregori Daniele13,Gruffat Daniel14,Leija Edgardo14,Hessenauer Sam14,Delbianco Alberto15,Allegretti Marcello16,Beccari Andrea R.2

Affiliation:

1. Dipartimento di Scienze Farmaceutiche, Università Degli Studi di Milano, Milano, Italy

2. EXSCALATE, Dompé Farmaceutici S.p.A, Napoli, Italy

3. Department of Chemistry, University of Southern California, Los Angeles, USA

4. BIGCHEM GmbH, Valerystr, Germany

5. Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich-Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH), Neuherberg, Germany

6. PDC Center For High Performance Computing, KTH Royal Institute of Technology, Stockholm, Sweden

7. Natural Products Chemistry Research Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China

8. High Performance Computing Dept, CINECA, Casalecchio di Reno, Bologna, Italy

9. DEIB – Politecnico di Milano, Milano, Italy

10. SAS Institute Srl, Roma, Italy

11. SAS Institute Srl, Milano, Italy

12. Chelonia SA (AG), Allschwil, Switzerland

13. E4 Computer Engineering S.p.A, Scandiano (RE), Italy

14. Nanome Inc, San Diego, CA, USA

15. EnI, San Donato Milanese, Italy

16. Dompé Farmaceutici S.p.A, L’Aquila, Italy

Publisher

Informa UK Limited

Subject

Drug Discovery

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1. ZSMILES: An Approach for Efficient SMILES Storage for Random Access in Virtual Screening;2024 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW);2024-05-27

2. LIGATE - LIgand Generator and portable drug discovery platform AT Exascale;Proceedings of the 21st ACM International Conference on Computing Frontiers: Workshops and Special Sessions;2024-05-07

3. GPU-optimized approaches to molecular docking-based virtual screening in drug discovery: A comparative analysis;Journal of Parallel and Distributed Computing;2024-04

4. High-throughput drug discovery on the Fujitsu A64FX architecture;Proceedings of the International Conference on High Performance Computing in Asia-Pacific Region Workshops;2024-01-11

5. Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative;International Journal of Molecular Sciences;2023-12-29

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