{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,8,24]],"date-time":"2025-08-24T01:34:06Z","timestamp":1755999246005,"version":"3.41.0"},"publisher-location":"New York, NY, USA","reference-count":32,"publisher":"ACM","license":[{"start":{"date-parts":[[2023,5,9]],"date-time":"2023-05-09T00:00:00Z","timestamp":1683590400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.acm.org\/publications\/policies\/copyright_policy#Background"}],"funder":[{"name":"EuroHPC-JU - the European High-Performance Computing Joint Undertaking","award":["956137"],"award-info":[{"award-number":["956137"]}]}],"content-domain":{"domain":["dl.acm.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2023,5,9]]},"DOI":"10.1145\/3587135.3592172","type":"proceedings-article","created":{"date-parts":[[2023,8,4]],"date-time":"2023-08-04T10:22:41Z","timestamp":1691144561000},"page":"272-278","update-policy":"https:\/\/doi.org\/10.1145\/crossmark-policy","source":"Crossref","is-referenced-by-count":4,"title":["Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale"],"prefix":"10.1145","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7955-8012","authenticated-orcid":false,"given":"G.","family":"Palermo","sequence":"first","affiliation":[{"name":"Politecnico di Milano - DEIB, Milan, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8023-2108","authenticated-orcid":false,"given":"G.","family":"Accordi","sequence":"additional","affiliation":[{"name":"Politecnico di Milano - DEIB, Milan, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0143-0737","authenticated-orcid":false,"given":"D.","family":"Gadioli","sequence":"additional","affiliation":[{"name":"Politecnico di Milano - DEIB, Milan, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8629-2099","authenticated-orcid":false,"given":"E.","family":"Vitali","sequence":"additional","affiliation":[{"name":"Politecnico di Milano - DEIB, Milan, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1668-0883","authenticated-orcid":false,"given":"C.","family":"Silvano","sequence":"additional","affiliation":[{"name":"Politecnico di Milano - DEIB, Milan, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1710-3466","authenticated-orcid":false,"given":"B.","family":"Guindani","sequence":"additional","affiliation":[{"name":"Politecnico di Milano - DEIB, Milan, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4224-927X","authenticated-orcid":false,"given":"D.","family":"Ardagna","sequence":"additional","affiliation":[{"name":"Politecnico di Milano - DEIB, Milan, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6830-2695","authenticated-orcid":false,"given":"A. R.","family":"Beccari","sequence":"additional","affiliation":[{"name":"Domp\u00e9 Farmaceutici Spa, Napoli, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9160-0914","authenticated-orcid":false,"given":"D.","family":"Bonanni","sequence":"additional","affiliation":[{"name":"Domp\u00e9 Farmaceutici Spa, Napoli, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4789-0955","authenticated-orcid":false,"given":"C.","family":"Talarico","sequence":"additional","affiliation":[{"name":"Domp\u00e9 Farmaceutici Spa, Napoli, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4625-6736","authenticated-orcid":false,"given":"F.","family":"Lughini","sequence":"additional","affiliation":[{"name":"Domp\u00e9 Farmaceutici Spa, Napoli, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7944-8956","authenticated-orcid":false,"given":"J.","family":"Martinovic","sequence":"additional","affiliation":[{"name":"IT4Innovations, VSB -- TUO Ostrava, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2306-2242","authenticated-orcid":false,"given":"P.","family":"Silva","sequence":"additional","affiliation":[{"name":"IT4Innovations, VSB -- TUO Ostrava, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8044-7694","authenticated-orcid":false,"given":"A.","family":"Bohm","sequence":"additional","affiliation":[{"name":"IT4Innovations, VSB -- TUO Ostrava, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3758-2836","authenticated-orcid":false,"given":"J.","family":"Beranek","sequence":"additional","affiliation":[{"name":"IT4Innovations, VSB -- TUO Ostrava, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7028-1026","authenticated-orcid":false,"given":"J.","family":"Krenek","sequence":"additional","affiliation":[{"name":"IT4Innovations, VSB -- TUO Ostrava, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0313-3832","authenticated-orcid":false,"given":"B.","family":"Jansik","sequence":"additional","affiliation":[{"name":"IT4Innovations, VSB -- TUO Ostrava, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8869-6705","authenticated-orcid":false,"given":"B.","family":"Cosenza","sequence":"additional","affiliation":[{"name":"University of Salerno, Fisciano (SA), Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6095-1321","authenticated-orcid":false,"given":"L.","family":"Crisci","sequence":"additional","affiliation":[{"name":"University of Salerno, Fisciano (SA), Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4028-7451","authenticated-orcid":false,"given":"P.","family":"Thoman","sequence":"additional","affiliation":[{"name":"University of Innsbruck, Innsbruck, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8668-4639","authenticated-orcid":false,"given":"P.","family":"Salzmann","sequence":"additional","affiliation":[{"name":"University of Innsbruck, Innsbruck, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4293-1228","authenticated-orcid":false,"given":"T.","family":"Fahringer","sequence":"additional","affiliation":[{"name":"University of Innsbruck, Innsbruck, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7594-2110","authenticated-orcid":false,"given":"L. T.","family":"Alexander","sequence":"additional","affiliation":[{"name":"Biozentrum, University of Basel, SIB Swiss Institute of Bioinformatics, Basel, Switzerland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5921-7007","authenticated-orcid":false,"given":"G.","family":"Tauriello","sequence":"additional","affiliation":[{"name":"Biozentrum, University of Basel, SIB Swiss Institute of Bioinformatics, Basel, Switzerland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2715-335X","authenticated-orcid":false,"given":"T.","family":"Schwede","sequence":"additional","affiliation":[{"name":"Biozentrum, University of Basel, SIB Swiss Institute of Bioinformatics, Basel, Switzerland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1698-4556","authenticated-orcid":false,"given":"J.","family":"Durairaj","sequence":"additional","affiliation":[{"name":"Biozentrum, University of Basel, SIB Swiss Institute of Bioinformatics, Basel, Switzerland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9382-1868","authenticated-orcid":false,"given":"A.","family":"Emerson","sequence":"additional","affiliation":[{"name":"CINECA, Bologna, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1447-8278","authenticated-orcid":false,"given":"F.","family":"Ficarelli","sequence":"additional","affiliation":[{"name":"CINECA, Bologna, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5949-148X","authenticated-orcid":false,"given":"S.","family":"Wingberm\u00fchle","sequence":"additional","affiliation":[{"name":"KTH Royal Institute of Technology, Stockholm, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2734-2794","authenticated-orcid":false,"given":"E.","family":"Lindhal","sequence":"additional","affiliation":[{"name":"KTH Royal Institute of Technology, Stockholm, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6137-6453","authenticated-orcid":false,"given":"D.","family":"Gregori","sequence":"additional","affiliation":[{"name":"E4 Computer Engineering Spa, Scandiano (RE), Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-0910-5238","authenticated-orcid":false,"given":"E.","family":"Sana","sequence":"additional","affiliation":[{"name":"Chelonia S.A., Lugano, Switzerland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8754-0434","authenticated-orcid":false,"given":"S.","family":"Coletti","sequence":"additional","affiliation":[{"name":"Chelonia S.A., Lugano, Switzerland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7774-0344","authenticated-orcid":false,"given":"P.","family":"Gschwandtner","sequence":"additional","affiliation":[{"name":"PH3 GmbH, University of Innsbruck, Innsbruck, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"320","published-online":{"date-parts":[[2023,8,4]]},"reference":[{"key":"e_1_3_2_1_1_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41418-021-00844-6"},{"key":"e_1_3_2_1_2_1","doi-asserted-by":"publisher","DOI":"10.1145\/3388333.3388658"},{"key":"e_1_3_2_1_3_1","doi-asserted-by":"publisher","DOI":"10.1145\/2628071.2628092"},{"key":"e_1_3_2_1_4_1","doi-asserted-by":"publisher","DOI":"10.1109\/JPROC.2018.2841200"},{"key":"e_1_3_2_1_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci400078g"},{"key":"e_1_3_2_1_6_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11227-020-03295-x"},{"key":"e_1_3_2_1_7_1","doi-asserted-by":"publisher","DOI":"10.1109\/TETC.2022.3187134"},{"key":"e_1_3_2_1_8_1","doi-asserted-by":"publisher","DOI":"10.1109\/TC.2018.2883597"},{"key":"e_1_3_2_1_9_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms21145152"},{"key":"e_1_3_2_1_10_1","doi-asserted-by":"publisher","unstructured":"Martin Golasowski Jan Martinovi\u010d Jan K\u0159enek Kate\u0159ina Slaninov\u00e1 Marc Levrier Piyush Harsh Marc Derquennes Fr\u00e9d\u00e9ric Donnat and Olivier Terzo. 2022. The LEXIS Platform for Distributed Workflow Execution and Data Management. 17--35 pages. https:\/\/doi.org\/10.1201\/9781003176664-2","DOI":"10.1201\/9781003176664-2"},{"key":"e_1_3_2_1_12_1","doi-asserted-by":"publisher","DOI":"10.1109\/SmartCloud55982.2022.00008"},{"key":"e_1_3_2_1_13_1","unstructured":"Intel [n. d.]. Intel Data-Parallel C++. Intel. https:\/\/github.com\/intel\/llvm\/."},{"key":"e_1_3_2_1_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2023.102548"},{"key":"e_1_3_2_1_15_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03819-2"},{"key":"e_1_3_2_1_16_1","doi-asserted-by":"publisher","DOI":"10.3847\/1538-4365\/aabe75"},{"key":"e_1_3_2_1_17_1","doi-asserted-by":"publisher","DOI":"10.1109\/BIBM47256.2019.8983365"},{"key":"e_1_3_2_1_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0044352"},{"key":"e_1_3_2_1_19_1","first-page":"319","article-title":"Applications and Success Stories in Virtual Screening. John Wiley & Sons, Ltd","volume":"12","author":"Matter Hans","year":"2011","unstructured":"Hans Matter and Christoph Sotriffer. 2011. Applications and Success Stories in Virtual Screening. John Wiley & Sons, Ltd, Chapter 12, 319--358.","journal-title":"Chapter"},{"key":"e_1_3_2_1_20_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph15010063"},{"key":"e_1_3_2_1_21_1","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.14453106.v1"},{"key":"e_1_3_2_1_22_1","volume-title":"An Asynchronous Dataflow-Driven Execution Model For Distributed Accelerator Computing. In 2023 23rd IEEE\/ACM International Symposium on Cluster, Cloud and Internet Computing (CCGrid) (CCGrid","author":"Salzmann Philipp","year":"2023","unstructured":"Philipp Salzmann, Fabian Knorr, Peter Thoman, Philipp Gschwandtner, Biagio Cosenza, and Fahringer Thomas. 2023. An Asynchronous Dataflow-Driven Execution Model For Distributed Accelerator Computing. In 2023 23rd IEEE\/ACM International Symposium on Cluster, Cloud and Internet Computing (CCGrid) (CCGrid 2023). IEEE, 1--12."},{"key":"e_1_3_2_1_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00991"},{"key":"e_1_3_2_1_24_1","doi-asserted-by":"publisher","DOI":"10.1145\/3203217.3205338"},{"key":"e_1_3_2_1_25_1","volume-title":"Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities. PLOS ONE 16, 4 (04","author":"Son Jeongtae","year":"2021","unstructured":"Jeongtae Son and Dongsup Kim. 2021. Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities. PLOS ONE 16, 4 (04 2021), 1--13."},{"key":"e_1_3_2_1_26_1","volume-title":"Development and evaluation of a deep learning model for protein--ligand binding affinity prediction. Bioinformatics 34, 21 (05","author":"Stepniewska-Dziubinska Marta M","year":"2018","unstructured":"Marta M Stepniewska-Dziubinska, Piotr Zielenkiewicz, and Pawel Siedlecki. 2018. Development and evaluation of a deep learning model for protein--ligand binding affinity prediction. Bioinformatics 34, 21 (05 2018), 3666--3674."},{"key":"e_1_3_2_1_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00545"},{"key":"e_1_3_2_1_28_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-22354-0_26"},{"key":"e_1_3_2_1_29_1","volume-title":"Proceedings 25","author":"Thoman Peter","year":"2019","unstructured":"Peter Thoman, Philip Salzmann, Biagio Cosenza, and Thomas Fahringer. 2019. Celerity: High-level c++ for accelerator clusters. In Euro-Par 2019: Parallel Processing: 25th International Conference on Parallel and Distributed Computing, G\u00f6ttingen, Germany, August 26--30, 2019, Proceedings 25. Springer, 291--303."},{"key":"e_1_3_2_1_30_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10766-022-00731-8"},{"key":"e_1_3_2_1_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00645"},{"key":"e_1_3_2_1_32_1","unstructured":"Emanuele Vitali Federico Ficarelli Mauro Bisson Davide Gadioli Massimiliano Fatica Andrea R. Beccari and Gianluca Palermo. 2022. GPU-optimized Approaches to Molecular Docking-based Virtual Screening in Drug Discovery: A Comparative Analysis."},{"key":"e_1_3_2_1_33_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11227-019-02875-w"}],"event":{"name":"CF '23: 20th ACM International Conference on Computing Frontiers","sponsor":["SIGMICRO ACM Special Interest Group on Microarchitectural Research and Processing"],"location":"Bologna Italy","acronym":"CF '23"},"container-title":["Proceedings of the 20th ACM International Conference on Computing Frontiers"],"original-title":[],"link":[{"URL":"https:\/\/dl.acm.org\/doi\/10.1145\/3587135.3592172","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/dl.acm.org\/doi\/pdf\/10.1145\/3587135.3592172","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,17]],"date-time":"2025-06-17T17:49:13Z","timestamp":1750182553000},"score":1,"resource":{"primary":{"URL":"https:\/\/dl.acm.org\/doi\/10.1145\/3587135.3592172"}},"subtitle":["the LIGATE Approach"],"short-title":[],"issued":{"date-parts":[[2023,5,9]]},"references-count":32,"alternative-id":["10.1145\/3587135.3592172","10.1145\/3587135"],"URL":"https:\/\/doi.org\/10.1145\/3587135.3592172","relation":{},"subject":[],"published":{"date-parts":[[2023,5,9]]},"assertion":[{"value":"2023-08-04","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}