{"id":"https://openalex.org/W7116771114","doi":"https://doi.org/10.1145/3785660","title":"Quantum Machine Learning for Drug Discovery: Taxonomy, Research Challenges, and the Road Ahead","display_name":"Quantum Machine Learning for Drug Discovery: Taxonomy, Research Challenges, and the Road Ahead","publication_year":2025,"publication_date":"2025-12-22","ids":{"openalex":"https://openalex.org/W7116771114","doi":"https://doi.org/10.1145/3785660"},"language":"en","primary_location":{"id":"doi:10.1145/3785660","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3785660","pdf_url":null,"source":{"id":"https://openalex.org/S157921468","display_name":"ACM Computing Surveys","issn_l":"0360-0300","issn":["0360-0300","1557-7341"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319798","host_organization_name":"Association for Computing Machinery","host_organization_lineage":["https://openalex.org/P4310319798"],"host_organization_lineage_names":["Association for Computing Machinery"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACM Computing Surveys","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1145/3785660","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Hoang Phi Yen Duong","orcid":"https://orcid.org/0000-0002-8748-5826"},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]},{"id":"https://openalex.org/I4210126948","display_name":"Memorial","ror":"https://ror.org/03b2q2q16","country_code":"RU","type":"archive","lineage":["https://openalex.org/I4210126948"]}],"countries":["CA","RU"],"is_corresponding":false,"raw_author_name":"Hoang Phi Yen Duong","raw_affiliation_strings":["Memorial University"],"raw_orcid":"https://orcid.org/0000-0002-8748-5826","affiliations":[{"raw_affiliation_string":"Memorial University","institution_ids":["https://openalex.org/I130438778","https://openalex.org/I4210126948"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088995030","display_name":"Syed Muhammad Abuzar Rizvi","orcid":"https://orcid.org/0000-0002-1871-4058"},"institutions":[{"id":"https://openalex.org/I35928602","display_name":"Kyung Hee University","ror":"https://ror.org/01zqcg218","country_code":"KR","type":"education","lineage":["https://openalex.org/I35928602"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Syed Muhammad Abuzar Rizvi","raw_affiliation_strings":["Kyung Hee University"],"raw_orcid":"https://orcid.org/0000-0002-1871-4058","affiliations":[{"raw_affiliation_string":"Kyung Hee University","institution_ids":["https://openalex.org/I35928602"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5120990137","display_name":"Brad McNiven","orcid":null},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]},{"id":"https://openalex.org/I4210126948","display_name":"Memorial","ror":"https://ror.org/03b2q2q16","country_code":"RU","type":"archive","lineage":["https://openalex.org/I4210126948"]}],"countries":["CA","RU"],"is_corresponding":false,"raw_author_name":"Brad McNiven","raw_affiliation_strings":["Memorial University"],"raw_orcid":"https://orcid.org/0000-0003-3111-1419","affiliations":[{"raw_affiliation_string":"Memorial University","institution_ids":["https://openalex.org/I130438778","https://openalex.org/I4210126948"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121018240","display_name":"Thanh Tuan Nguyen","orcid":null},"institutions":[{"id":"https://openalex.org/I55060895","display_name":"University of Greenwich","ror":"https://ror.org/00bmj0a71","country_code":"GB","type":"education","lineage":["https://openalex.org/I55060895"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Thanh Tuan Nguyen","raw_affiliation_strings":["University of Greenwich"],"raw_orcid":"https://orcid.org/0000-0003-0055-8218","affiliations":[{"raw_affiliation_string":"University of Greenwich","institution_ids":["https://openalex.org/I55060895"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005670024","display_name":"Hyundong Shin","orcid":null},"institutions":[{"id":"https://openalex.org/I35928602","display_name":"Kyung Hee University","ror":"https://ror.org/01zqcg218","country_code":"KR","type":"education","lineage":["https://openalex.org/I35928602"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Hyundong Shin","raw_affiliation_strings":["Kyung Hee University"],"raw_orcid":"https://orcid.org/0000-0003-3364-8084","affiliations":[{"raw_affiliation_string":"Kyung Hee University","institution_ids":["https://openalex.org/I35928602"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077149719","display_name":"Octavia A. Dobre","orcid":"https://orcid.org/0000-0001-8528-0512"},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]},{"id":"https://openalex.org/I4210126948","display_name":"Memorial","ror":"https://ror.org/03b2q2q16","country_code":"RU","type":"archive","lineage":["https://openalex.org/I4210126948"]}],"countries":["CA","RU"],"is_corresponding":false,"raw_author_name":"Octavia Dobre","raw_affiliation_strings":["Memorial University"],"raw_orcid":"https://orcid.org/0000-0001-8528-0512","affiliations":[{"raw_affiliation_string":"Memorial University","institution_ids":["https://openalex.org/I130438778","https://openalex.org/I4210126948"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049089848","display_name":"Trung Q. Duong","orcid":"https://orcid.org/0000-0002-4703-4836"},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]},{"id":"https://openalex.org/I35928602","display_name":"Kyung Hee University","ror":"https://ror.org/01zqcg218","country_code":"KR","type":"education","lineage":["https://openalex.org/I35928602"]},{"id":"https://openalex.org/I4210126948","display_name":"Memorial","ror":"https://ror.org/03b2q2q16","country_code":"RU","type":"archive","lineage":["https://openalex.org/I4210126948"]}],"countries":["CA","KR","RU"],"is_corresponding":false,"raw_author_name":"Trung Q. Duong","raw_affiliation_strings":["Kyung Hee University","Memorial University"],"raw_orcid":"https://orcid.org/0000-0002-4703-4836","affiliations":[{"raw_affiliation_string":"Kyung Hee University","institution_ids":["https://openalex.org/I35928602"]},{"raw_affiliation_string":"Memorial University","institution_ids":["https://openalex.org/I130438778","https://openalex.org/I4210126948"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.63456485,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"58","issue":"8","first_page":"1","last_page":"36"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.4016999900341034,"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":0.4016999900341034,"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/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.14489999413490295,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.08799999952316284,"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/drug","display_name":"Drug","score":0.5669999718666077},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.3578000068664551},{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.3555999994277954},{"id":"https://openalex.org/keywords/quantum-computer","display_name":"Quantum computer","score":0.34619998931884766},{"id":"https://openalex.org/keywords/pandemic","display_name":"Pandemic","score":0.3386000096797943},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.32899999618530273}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.782800018787384},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5669999718666077},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5464000105857849},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4668000042438507},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.39590001106262207},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3578000068664551},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.3555999994277954},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.34619998931884766},{"id":"https://openalex.org/C89623803","wikidata":"https://www.wikidata.org/wiki/Q12184","display_name":"Pandemic","level":5,"score":0.3386000096797943},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.32899999618530273},{"id":"https://openalex.org/C25344961","wikidata":"https://www.wikidata.org/wiki/Q192726","display_name":"Virtual machine","level":2,"score":0.3240000009536743},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3149999976158142},{"id":"https://openalex.org/C2779094486","wikidata":"https://www.wikidata.org/wiki/Q18811578","display_name":"Quantum machine learning","level":4,"score":0.2605000138282776},{"id":"https://openalex.org/C2909138979","wikidata":"https://www.wikidata.org/wiki/Q38523","display_name":"Drug detection","level":2,"score":0.25920000672340393}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1145/3785660","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3785660","pdf_url":null,"source":{"id":"https://openalex.org/S157921468","display_name":"ACM Computing Surveys","issn_l":"0360-0300","issn":["0360-0300","1557-7341"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319798","host_organization_name":"Association for Computing Machinery","host_organization_lineage":["https://openalex.org/P4310319798"],"host_organization_lineage_names":["Association for Computing Machinery"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACM Computing Surveys","raw_type":"journal-article"},{"id":"pmh:oai:gala.gre.ac.uk:51853","is_oa":false,"landing_page_url":"https://orcid.org/0000-0003-0055-8218","pdf_url":null,"source":{"id":"https://openalex.org/S4306401244","display_name":"Greenwich Academic Literature Archive (University of Greenwich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I55060895","host_organization_name":"University of Greenwich","host_organization_lineage":["https://openalex.org/I55060895"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":{"id":"doi:10.1145/3785660","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3785660","pdf_url":null,"source":{"id":"https://openalex.org/S157921468","display_name":"ACM Computing Surveys","issn_l":"0360-0300","issn":["0360-0300","1557-7341"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319798","host_organization_name":"Association for Computing Machinery","host_organization_lineage":["https://openalex.org/P4310319798"],"host_organization_lineage_names":["Association for Computing Machinery"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACM Computing Surveys","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6494122743606567,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":106,"referenced_works":["https://openalex.org/W1969231756","https://openalex.org/W1980337077","https://openalex.org/W1988195734","https://openalex.org/W1992156271","https://openalex.org/W1992441011","https://openalex.org/W2008732224","https://openalex.org/W2015811642","https://openalex.org/W2019024432","https://openalex.org/W2023789062","https://openalex.org/W2051446825","https://openalex.org/W2058803973","https://openalex.org/W2084652510","https://openalex.org/W2092053124","https://openalex.org/W2093426296","https://openalex.org/W2103373613","https://openalex.org/W2116296021","https://openalex.org/W2116759194","https://openalex.org/W2117941808","https://openalex.org/W2119821739","https://openalex.org/W2125685081","https://openalex.org/W2157970175","https://openalex.org/W2161685427","https://openalex.org/W2168676717","https://openalex.org/W2257937122","https://openalex.org/W2261928000","https://openalex.org/W2299845867","https://openalex.org/W2537679995","https://openalex.org/W2560080452","https://openalex.org/W2563629321","https://openalex.org/W2567534979","https://openalex.org/W2612467560","https://openalex.org/W2619948933","https://openalex.org/W2739455021","https://openalex.org/W2755255888","https://openalex.org/W2756488228","https://openalex.org/W2773252567","https://openalex.org/W2773987374","https://openalex.org/W2781738013","https://openalex.org/W2792315573","https://openalex.org/W2792946961","https://openalex.org/W2798967590","https://openalex.org/W2801908214","https://openalex.org/W2841500134","https://openalex.org/W2889126882","https://openalex.org/W2906133437","https://openalex.org/W2906136444","https://openalex.org/W2906538035","https://openalex.org/W2911489562","https://openalex.org/W2940163937","https://openalex.org/W2945027804","https://openalex.org/W2949596240","https://openalex.org/W2962960197","https://openalex.org/W2963446712","https://openalex.org/W2969326038","https://openalex.org/W2972541552","https://openalex.org/W2999629616","https://openalex.org/W3004965358","https://openalex.org/W3009999522","https://openalex.org/W3015572666","https://openalex.org/W3025899282","https://openalex.org/W3045093737","https://openalex.org/W3054891022","https://openalex.org/W3075454079","https://openalex.org/W3090365491","https://openalex.org/W3092977835","https://openalex.org/W3093687066","https://openalex.org/W3096052452","https://openalex.org/W3106717751","https://openalex.org/W3112890400","https://openalex.org/W3124206520","https://openalex.org/W3126329527","https://openalex.org/W3129004273","https://openalex.org/W3132743969","https://openalex.org/W3134414581","https://openalex.org/W3137120888","https://openalex.org/W3153539041","https://openalex.org/W3164032799","https://openalex.org/W3208259513","https://openalex.org/W3212169067","https://openalex.org/W4206479908","https://openalex.org/W4214727889","https://openalex.org/W4221084264","https://openalex.org/W4254917029","https://openalex.org/W4281632042","https://openalex.org/W4285819715","https://openalex.org/W4308683072","https://openalex.org/W4318559708","https://openalex.org/W4319020236","https://openalex.org/W4320032187","https://openalex.org/W4361750449","https://openalex.org/W4372347027","https://openalex.org/W4376226129","https://openalex.org/W4379011893","https://openalex.org/W4380873283","https://openalex.org/W4385605480","https://openalex.org/W4386023036","https://openalex.org/W4387918243","https://openalex.org/W4390752773","https://openalex.org/W4390789080","https://openalex.org/W4392003628","https://openalex.org/W4392369852","https://openalex.org/W4392694268","https://openalex.org/W4396637376","https://openalex.org/W4399981220","https://openalex.org/W4411084656","https://openalex.org/W4413286288"],"related_works":[],"abstract_inverted_index":{"The":[0],"recent":[1],"pandemic":[2],"outbreak":[3],"has":[4,18],"posed":[5],"significant":[6,56],"challenges":[7],"for":[8],"medical":[9],"research,":[10],"particularly":[11],"in":[12,22,58,70,85,116],"drug":[13,26,35,71,86,90,120],"discovery.":[14,72,121],"Machine":[15],"learning":[16,52],"(ML)":[17],"become":[19],"increasingly":[20],"prevalent":[21],"various":[23],"stages":[24],"of":[25,33,46,109],"discovery,":[27],"aiming":[28],"to":[29,64,82,112],"support":[30],"the":[31,44,62,66,106],"advancement":[32,57],"new":[34],"research":[36,118],"while":[37],"reducing":[38],"time":[39],"and":[40,49,94,99,119],"cost":[41],"investments.":[42],"Furthermore,":[43],"emergence":[45],"quantum":[47,50],"computing":[48],"machine":[51],"(QML)":[53],"represents":[54],"a":[55,76],"this":[59],"field,":[60],"offering":[61],"ability":[63],"tackle":[65],"complex":[67],"processes":[68],"involved":[69],"This":[73],"review":[74],"provides":[75],"comprehensive":[77],"perspective,":[78],"comparing":[79],"advanced":[80],"QML":[81,110],"classical":[83],"ML":[84],"discovery":[87],"applications":[88,108],"including":[89],"design,":[91],"virtual":[92],"screening,":[93],"absorption,":[95],"distribution,":[96],"metabolism,":[97],"excretion":[98],"toxicity":[100],"(ADMET)":[101],"prediction.":[102],"Additionally,":[103],"we":[104],"summarize":[105],"current":[107],"algorithms":[111],"real-world":[113],"datasets":[114],"utilized":[115],"clinical":[117]},"counts_by_year":[],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-12-22T00:00:00"}
