{"id":"https://openalex.org/W2613685575","doi":"https://doi.org/10.1145/3078155.3078167","title":"A Performance and Energy Evaluation of OpenCL-accelerated Molecular Docking","display_name":"A Performance and Energy Evaluation of OpenCL-accelerated Molecular Docking","publication_year":2017,"publication_date":"2017-05-10","ids":{"openalex":"https://openalex.org/W2613685575","doi":"https://doi.org/10.1145/3078155.3078167","mag":"2613685575"},"language":"en","primary_location":{"id":"doi:10.1145/3078155.3078167","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3078155.3078167","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 5th International Workshop on OpenCL","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/A5037721262","display_name":"Leonardo Solis-Vasquez","orcid":"https://orcid.org/0000-0001-6896-9879"},"institutions":[{"id":"https://openalex.org/I31512782","display_name":"Technische Universit\u00e4t Darmstadt","ror":"https://ror.org/05n911h24","country_code":"DE","type":"education","lineage":["https://openalex.org/I31512782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Leonardo Solis-Vasquez","raw_affiliation_strings":["Technische Universit\u00e4t Darmstadt, Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Technische Universit\u00e4t Darmstadt, Darmstadt, Germany","institution_ids":["https://openalex.org/I31512782"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5047000315","display_name":"Andreas Koch","orcid":"https://orcid.org/0000-0002-1164-3082"},"institutions":[{"id":"https://openalex.org/I31512782","display_name":"Technische Universit\u00e4t Darmstadt","ror":"https://ror.org/05n911h24","country_code":"DE","type":"education","lineage":["https://openalex.org/I31512782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Koch","raw_affiliation_strings":["Technische Universit\u00e4t Darmstadt, Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Technische Universit\u00e4t Darmstadt, Darmstadt, Germany","institution_ids":["https://openalex.org/I31512782"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.4356,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.83251925,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"11"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9958999752998352,"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/T12534","display_name":"Protein Degradation and Inhibitors","score":0.983299970626831,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.9592132568359375},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.8098311424255371},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6338871121406555},{"id":"https://openalex.org/keywords/efficient-energy-use","display_name":"Efficient energy use","score":0.5658339262008667},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.5011568069458008},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.4751536548137665},{"id":"https://openalex.org/keywords/multi-core-processor","display_name":"Multi-core processor","score":0.44896554946899414},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.12246176600456238},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.07119187712669373}],"concepts":[{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.9592132568359375},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8098311424255371},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6338871121406555},{"id":"https://openalex.org/C2742236","wikidata":"https://www.wikidata.org/wiki/Q924713","display_name":"Efficient energy use","level":2,"score":0.5658339262008667},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5011568069458008},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.4751536548137665},{"id":"https://openalex.org/C78766204","wikidata":"https://www.wikidata.org/wiki/Q555032","display_name":"Multi-core processor","level":2,"score":0.44896554946899414},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.12246176600456238},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.07119187712669373},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1145/3078155.3078167","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3078155.3078167","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 5th International Workshop on OpenCL","raw_type":"proceedings-article"},{"id":"pmh:oai:tubiblio.ulb.tu-darmstadt.de:123966","is_oa":false,"landing_page_url":"http://tubiblio.ulb.tu-darmstadt.de/123966/","pdf_url":null,"source":{"id":"https://openalex.org/S4377196390","display_name":"TUbilio (Technical University of Darmstadt)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I31512782","host_organization_name":"Technische Universit\u00e4t Darmstadt","host_organization_lineage":["https://openalex.org/I31512782"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Konferenzver\u00f6ffentlichung"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8999999761581421,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320875","display_name":"Deutscher Akademischer Austauschdienst","ror":"https://ror.org/039djdh30"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1488329660","https://openalex.org/W1542046485","https://openalex.org/W1917913112","https://openalex.org/W1970658820","https://openalex.org/W2005925339","https://openalex.org/W2043855224","https://openalex.org/W2050504694","https://openalex.org/W2130479394","https://openalex.org/W2132617221","https://openalex.org/W2134967712","https://openalex.org/W2135808265","https://openalex.org/W2136513242","https://openalex.org/W2152964937","https://openalex.org/W2158534713","https://openalex.org/W2169244518","https://openalex.org/W2346571805","https://openalex.org/W4299599216"],"related_works":["https://openalex.org/W2058674645","https://openalex.org/W1594539819","https://openalex.org/W2007257620","https://openalex.org/W2766845742","https://openalex.org/W2130867670","https://openalex.org/W4213038553","https://openalex.org/W1984029386","https://openalex.org/W4312202637","https://openalex.org/W2136513242","https://openalex.org/W2336040088"],"abstract_inverted_index":{"Molecular":[0],"Docking":[1],"is":[2,37,141],"a":[3,49,86],"methodology":[4],"used":[5],"extensively":[6],"in":[7],"modern":[8],"drug":[9],"design.":[10],"It":[11,101],"aims":[12],"to":[13],"predict":[14],"the":[15,23,32,61,64,117,134,142,147],"binding":[16,28],"position":[17],"of":[18,25,31,53,83,112,128,136,150],"two":[19,91],"molecules":[20],"by":[21,47],"calculating":[22],"energy":[24,125,148],"their":[26],"possible":[27,54],"poses.":[29],"One":[30],"most":[33],"cited":[34],"docking":[35,108,152],"tools":[36],"AutoDock.":[38],"At":[39],"its":[40],"core,":[41],"it":[42],"solves":[43],"an":[44,80],"optimization":[45],"problem":[46],"generating":[48],"large":[50],"solution":[51],"space":[52],"poses,":[55],"and":[56,85,98,114,130],"searches":[57],"among":[58],"them":[59],"for":[60],"one":[62,144],"having":[63],"lowest":[65],"energy.":[66],"These":[67],"complex":[68],"algorithms":[69],"thus":[70],"benefit":[71],"from":[72],"parallelization":[73],"based":[74,94],"run-time":[75],"acceleration.":[76],"This":[77],"work":[78,140],"presents":[79],"OpenCL":[81,104],"implementation":[82],"AutoDock,":[84],"corresponding":[87],"performance":[88],"evaluation":[89],"on":[90,95],"different":[92],"platforms":[93],"multi-core":[96],"CPU":[97],"GPU":[99],"accelerators.":[100],"shows":[102],"that":[103],"allows":[105],"highly":[106],"efficient":[107],"simulations,":[109],"achieving":[110],"speedups":[111],"~4x":[113],"~56x":[115],"over":[116],"original":[118],"serial":[119],"AutoDock":[120],"version,":[121],"as":[122,124],"well":[123],"efficiency":[126,149],"gains":[127],"~2x":[129],"~6x.":[131],"respectively.":[132],"To":[133],"best":[135],"our":[137],"knowledge,":[138],"this":[139],"first":[143],"also":[145],"considering":[146],"molecular":[151],"programs.":[153]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
