{"id":"https://openalex.org/W4416146688","doi":"https://doi.org/10.1145/3712285.3759833","title":"Trillion Ligands per Day: Performance-Portable Virtual Screening via Compound Database Optimization and Multi-Target Docking","display_name":"Trillion Ligands per Day: Performance-Portable Virtual Screening via Compound Database Optimization and Multi-Target Docking","publication_year":2025,"publication_date":"2025-11-12","ids":{"openalex":"https://openalex.org/W4416146688","doi":"https://doi.org/10.1145/3712285.3759833"},"language":null,"primary_location":{"id":"doi:10.1145/3712285.3759833","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3712285.3759833","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5003075115","display_name":"Xiaohui Duan","orcid":"https://orcid.org/0000-0002-1913-6683"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]},{"id":"https://openalex.org/I4210158984","display_name":"National Supercomputing Center in Wuxi","ror":"https://ror.org/04ypjrs34","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210158984"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaohui Duan","raw_affiliation_strings":["Shandong University, Jinan, China and National Supercomputing Center in Wuxi, Wuxi, China"],"raw_orcid":"https://orcid.org/0000-0002-1913-6683","affiliations":[{"raw_affiliation_string":"Shandong University, Jinan, China and National Supercomputing Center in Wuxi, Wuxi, China","institution_ids":["https://openalex.org/I4210158984","https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102000226","display_name":"Cheng Shen","orcid":"https://orcid.org/0000-0002-8888-3316"},"institutions":[{"id":"https://openalex.org/I4210158984","display_name":"National Supercomputing Center in Wuxi","ror":"https://ror.org/04ypjrs34","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210158984"]},{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Cheng Shen","raw_affiliation_strings":["Tsinghua University, Beijing, China and National Supercomputing Center in Wuxi, Wuxi, China"],"raw_orcid":"https://orcid.org/0000-0002-8888-3316","affiliations":[{"raw_affiliation_string":"Tsinghua University, Beijing, China and National Supercomputing Center in Wuxi, Wuxi, China","institution_ids":["https://openalex.org/I4210158984","https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044514906","display_name":"G Chen","orcid":"https://orcid.org/0009-0007-8072-2124"},"institutions":[{"id":"https://openalex.org/I4210086405","display_name":"National Institute of Biological Sciences, Beijing","ror":"https://ror.org/00wksha49","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210086405"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Gaowei Chen","raw_affiliation_strings":["National Institute of Biological Sciences, Beijing, China"],"raw_orcid":"https://orcid.org/0009-0007-8072-2124","affiliations":[{"raw_affiliation_string":"National Institute of Biological Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210086405"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101487857","display_name":"Shanshan Wu","orcid":"https://orcid.org/0000-0002-6245-7511"},"institutions":[{"id":"https://openalex.org/I4210086405","display_name":"National Institute of Biological Sciences, Beijing","ror":"https://ror.org/00wksha49","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210086405"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shanshan Wu","raw_affiliation_strings":["National Institute of Biological Sciences, Beijing, China"],"raw_orcid":"https://orcid.org/0000-0002-6245-7511","affiliations":[{"raw_affiliation_string":"National Institute of Biological Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210086405"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036794104","display_name":"Yizhen Wang","orcid":"https://orcid.org/0009-0007-9538-2732"},"institutions":[{"id":"https://openalex.org/I4210086405","display_name":"National Institute of Biological Sciences, Beijing","ror":"https://ror.org/00wksha49","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210086405"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yizhen Wang","raw_affiliation_strings":["National Institute of Biological Sciences, Beijing, China"],"raw_orcid":"https://orcid.org/0009-0007-9538-2732","affiliations":[{"raw_affiliation_string":"National Institute of Biological Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210086405"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087397262","display_name":"Yizhen Chen","orcid":"https://orcid.org/0009-0008-5113-0207"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yizhen Chen","raw_affiliation_strings":["Shandong University, Jinan, China"],"raw_orcid":"https://orcid.org/0009-0008-5113-0207","affiliations":[{"raw_affiliation_string":"Shandong University, Jinan, China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062588051","display_name":"Qixin Chang","orcid":"https://orcid.org/0000-0002-9140-8719"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qixin Chang","raw_affiliation_strings":["Shandong University, Jinan, China"],"raw_orcid":"https://orcid.org/0009-0003-5130-4696","affiliations":[{"raw_affiliation_string":"Shandong University, Jinan, China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028189945","display_name":"Qiancheng Xia","orcid":"https://orcid.org/0000-0002-3919-3036"},"institutions":[{"id":"https://openalex.org/I4210086405","display_name":"National Institute of Biological Sciences, Beijing","ror":"https://ror.org/00wksha49","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210086405"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qiancheng Xia","raw_affiliation_strings":["National Institute of Biological Sciences, Beijing, China"],"raw_orcid":"https://orcid.org/0009-0006-2924-3489","affiliations":[{"raw_affiliation_string":"National Institute of Biological Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210086405"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091033464","display_name":"Zekun Yin","orcid":"https://orcid.org/0000-0001-6002-0028"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zekun Yin","raw_affiliation_strings":["Shandong University, Jinan, China"],"raw_orcid":"https://orcid.org/0000-0001-6002-0028","affiliations":[{"raw_affiliation_string":"Shandong University, Jinan, China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038750675","display_name":"Lin Gan","orcid":"https://orcid.org/0000-0003-1297-4462"},"institutions":[{"id":"https://openalex.org/I4210158984","display_name":"National Supercomputing Center in Wuxi","ror":"https://ror.org/04ypjrs34","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210158984"]},{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lin Gan","raw_affiliation_strings":["Tsinghua University, Beijing, China and National Supercomputing Center in Wuxi, Wuxi, China"],"raw_orcid":"https://orcid.org/0000-0003-1297-4462","affiliations":[{"raw_affiliation_string":"Tsinghua University, Beijing, China and National Supercomputing Center in Wuxi, Wuxi, China","institution_ids":["https://openalex.org/I4210158984","https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062359517","display_name":"Yibing Shan","orcid":"https://orcid.org/0000-0002-3865-8110"},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yibing Shan","raw_affiliation_strings":["ShanghaiTech University, Shanghai, China"],"raw_orcid":"https://orcid.org/0000-0002-3865-8110","affiliations":[{"raw_affiliation_string":"ShanghaiTech University, Shanghai, China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101678397","display_name":"Guangwen Yang","orcid":"https://orcid.org/0000-0002-8673-8254"},"institutions":[{"id":"https://openalex.org/I4210158984","display_name":"National Supercomputing Center in Wuxi","ror":"https://ror.org/04ypjrs34","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210158984"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guangwen Yang","raw_affiliation_strings":["Tsinghua University, Beijing, China and National Supercomputer Center in Wuxi, Wuxi, China"],"raw_orcid":"https://orcid.org/0000-0002-8673-8254","affiliations":[{"raw_affiliation_string":"Tsinghua University, Beijing, China and National Supercomputer Center in Wuxi, Wuxi, China","institution_ids":["https://openalex.org/I4210158984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100620772","display_name":"Weiguo Liu","orcid":"https://orcid.org/0000-0001-8834-0453"},"institutions":[{"id":"https://openalex.org/I4210158984","display_name":"National Supercomputing Center in Wuxi","ror":"https://ror.org/04ypjrs34","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210158984"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weiguo Liu","raw_affiliation_strings":["Shandong University, Jinan, China and National Supercomputer Center in Wuxi, Wuxi, China"],"raw_orcid":"https://orcid.org/0000-0001-8834-0453","affiliations":[{"raw_affiliation_string":"Shandong University, Jinan, China and National Supercomputer Center in Wuxi, Wuxi, China","institution_ids":["https://openalex.org/I4210158984"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074665620","display_name":"Niu Huang","orcid":"https://orcid.org/0000-0002-6912-033X"},"institutions":[{"id":"https://openalex.org/I4210086405","display_name":"National Institute of Biological Sciences, Beijing","ror":"https://ror.org/00wksha49","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210086405"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Niu Huang","raw_affiliation_strings":["National Institute of Biological Sciences, Beijing, China and Tsinghua University, Beijing, China"],"raw_orcid":"https://orcid.org/0000-0002-6912-033X","affiliations":[{"raw_affiliation_string":"National Institute of Biological Sciences, Beijing, China and Tsinghua University, Beijing, China","institution_ids":["https://openalex.org/I4210086405"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":14,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.0909,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.84682374,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":null,"issue":null,"first_page":"2172","last_page":"2185"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9519000053405762,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9519000053405762,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.014800000004470348,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.009800000116229057,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8507999777793884},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.7365000247955322},{"id":"https://openalex.org/keywords/supercomputer","display_name":"Supercomputer","score":0.7290999889373779},{"id":"https://openalex.org/keywords/blueprint","display_name":"Blueprint","score":0.6291999816894531},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4855000078678131},{"id":"https://openalex.org/keywords/grid","display_name":"Grid","score":0.4284999966621399},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.42080000042915344},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.3846000134944916},{"id":"https://openalex.org/keywords/big-data","display_name":"Big data","score":0.3790000081062317},{"id":"https://openalex.org/keywords/key","display_name":"Key (lock)","score":0.36070001125335693}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8507999777793884},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7519000172615051},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.7365000247955322},{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.7290999889373779},{"id":"https://openalex.org/C155911762","wikidata":"https://www.wikidata.org/wiki/Q422321","display_name":"Blueprint","level":2,"score":0.6291999816894531},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4855000078678131},{"id":"https://openalex.org/C187691185","wikidata":"https://www.wikidata.org/wiki/Q2020720","display_name":"Grid","level":2,"score":0.4284999966621399},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.42080000042915344},{"id":"https://openalex.org/C118524514","wikidata":"https://www.wikidata.org/wiki/Q173212","display_name":"Computer architecture","level":1,"score":0.39969998598098755},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.3846000134944916},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.3797999918460846},{"id":"https://openalex.org/C75684735","wikidata":"https://www.wikidata.org/wiki/Q858810","display_name":"Big data","level":2,"score":0.3790000081062317},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.36070001125335693},{"id":"https://openalex.org/C3020199158","wikidata":"https://www.wikidata.org/wiki/Q210521","display_name":"High resolution","level":2,"score":0.3465000092983246},{"id":"https://openalex.org/C70429105","wikidata":"https://www.wikidata.org/wiki/Q249999","display_name":"Grid computing","level":3,"score":0.3280999958515167},{"id":"https://openalex.org/C111696304","wikidata":"https://www.wikidata.org/wiki/Q2303697","display_name":"Sorting","level":2,"score":0.30889999866485596},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.30630001425743103},{"id":"https://openalex.org/C206345919","wikidata":"https://www.wikidata.org/wiki/Q20380951","display_name":"Resource (disambiguation)","level":2,"score":0.2946000099182129},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.2842999994754791},{"id":"https://openalex.org/C163763905","wikidata":"https://www.wikidata.org/wiki/Q17075943","display_name":"Precision medicine","level":2,"score":0.2824999988079071},{"id":"https://openalex.org/C100776233","wikidata":"https://www.wikidata.org/wiki/Q2532492","display_name":"Bridge (graph theory)","level":2,"score":0.27399998903274536},{"id":"https://openalex.org/C124681953","wikidata":"https://www.wikidata.org/wiki/Q339062","display_name":"Decomposition","level":2,"score":0.2727999985218048},{"id":"https://openalex.org/C95623464","wikidata":"https://www.wikidata.org/wiki/Q1096149","display_name":"Classifier (UML)","level":2,"score":0.2718999981880188},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.2685999870300293},{"id":"https://openalex.org/C79158427","wikidata":"https://www.wikidata.org/wiki/Q485396","display_name":"Analytics","level":2,"score":0.26510000228881836},{"id":"https://openalex.org/C149810388","wikidata":"https://www.wikidata.org/wiki/Q5374873","display_name":"Emulation","level":2,"score":0.2619999945163727},{"id":"https://openalex.org/C47487241","wikidata":"https://www.wikidata.org/wiki/Q5227230","display_name":"Data access","level":2,"score":0.2599000036716461},{"id":"https://openalex.org/C23549232","wikidata":"https://www.wikidata.org/wiki/Q3556311","display_name":"Very large database","level":2,"score":0.2596000134944916},{"id":"https://openalex.org/C25344961","wikidata":"https://www.wikidata.org/wiki/Q192726","display_name":"Virtual machine","level":2,"score":0.2590000033378601},{"id":"https://openalex.org/C181255713","wikidata":"https://www.wikidata.org/wiki/Q7662740","display_name":"Synthetic aperture sonar","level":3,"score":0.2547999918460846},{"id":"https://openalex.org/C123657996","wikidata":"https://www.wikidata.org/wiki/Q12271","display_name":"Architecture","level":2,"score":0.25450000166893005},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.25130000710487366}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3712285.3759833","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3712285.3759833","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4577795976","display_name":null,"funder_award_id":"62472254","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W1592950931","https://openalex.org/W1973191530","https://openalex.org/W1974809008","https://openalex.org/W1979046104","https://openalex.org/W1983304433","https://openalex.org/W1985588649","https://openalex.org/W2000350990","https://openalex.org/W2005925339","https://openalex.org/W2009423060","https://openalex.org/W2027482274","https://openalex.org/W2032518125","https://openalex.org/W2038542598","https://openalex.org/W2038617772","https://openalex.org/W2058835307","https://openalex.org/W2059864723","https://openalex.org/W2063908367","https://openalex.org/W2080653934","https://openalex.org/W2111767148","https://openalex.org/W2125323855","https://openalex.org/W2132617221","https://openalex.org/W2135735638","https://openalex.org/W2142182637","https://openalex.org/W2155524113","https://openalex.org/W2171234651","https://openalex.org/W2273267066","https://openalex.org/W2475126267","https://openalex.org/W2912171584","https://openalex.org/W3010016408","https://openalex.org/W3113182646","https://openalex.org/W3120361527","https://openalex.org/W3144567229","https://openalex.org/W3168436232","https://openalex.org/W3196942650","https://openalex.org/W3201539868","https://openalex.org/W3209170263","https://openalex.org/W3211335638","https://openalex.org/W4200338937","https://openalex.org/W4210617107","https://openalex.org/W4250536210","https://openalex.org/W4281667988","https://openalex.org/W4285815181","https://openalex.org/W4288079730","https://openalex.org/W4289821392","https://openalex.org/W4313484931","https://openalex.org/W4316507591","https://openalex.org/W4367672738","https://openalex.org/W4367721854","https://openalex.org/W4381839382","https://openalex.org/W4387393608","https://openalex.org/W4389395169","https://openalex.org/W4396948746","https://openalex.org/W4402273478","https://openalex.org/W4402625758","https://openalex.org/W4408007602"],"related_works":[],"abstract_inverted_index":{"Structure-based":[0],"virtual":[1,20],"screening":[2,21,66],"confronts":[3],"a":[4,18,50,73,91,112],"grand":[5],"challenge":[6],"in":[7,96],"scaling":[8],"to":[9],"trillion-ligand":[10],"libraries":[11],"for":[12,77,93,115],"drug":[13,87,98,134],"discovery.":[14,135],"We":[15],"present":[16],"SWDOCKP2,":[17],"performance-portable":[19],"framework":[22],"achieving":[23],"1.9":[24],"trillion":[25],"ligand-receptor":[26],"pairs":[27],"daily":[28],"across":[29],"eight":[30],"targets":[31],"on":[32],"the":[33],"Sunway":[34,74],"OceanLight":[35],"supercomputer":[36],"with":[37,54,85],"39-million":[38],"cores":[39],"\u2014":[40],"10\u00d7":[41],"faster":[42],"than":[43],"prior":[44],"state-of-the-art.":[45],"Key":[46],"innovations":[47],"combine":[48],"(1)":[49],"ligand":[51,128],"database":[52],"optimizer":[53],"conformational":[55],"sorting":[56],"and":[57,67,71,132],"merging,":[58],"(2)":[59],"multi-receptor":[60],"grid":[61],"alignment":[62],"enabling":[63],"parallel":[64],"target":[65],"SIMD-accelerated":[68],"trilinear":[69],"interpolation,":[70],"(3)":[72],"architecture":[75],"emulator":[76],"cross-platform":[78],"efficiency.":[79],"These":[80],"advancements":[81],"bridge":[82],"computational":[83],"scalability":[84],"novel":[86],"discovery":[88],"demands,":[89],"offering":[90],"blueprint":[92],"next-generation":[94],"supercomputing":[95],"structure-based":[97],"design.":[99],"Additionally,":[100],"SWDOCKP2":[101],"will":[102],"generate":[103],"an":[104],"unprecedented":[105],"dataset":[106,125],"of":[107],"predicted":[108],"protein-ligand":[109],"interactions,":[110],"creating":[111],"transformative":[113],"resource":[114],"machine":[116],"learning":[117],"applications.":[118],"By":[119],"addressing":[120],"experimental":[121],"data":[122],"scarcity,":[123],"this":[124],"empowers":[126],"accurate":[127],"prediction,":[129],"generative":[130],"chemistry,":[131],"AI-driven":[133]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-11-12T00:00:00"}