{"id":"https://openalex.org/W4412722832","doi":"https://doi.org/10.1021/acs.jcim.5c00850","title":"Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results","display_name":"Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results","publication_year":2025,"publication_date":"2025-07-29","ids":{"openalex":"https://openalex.org/W4412722832","doi":"https://doi.org/10.1021/acs.jcim.5c00850","pmid":"https://pubmed.ncbi.nlm.nih.gov/40729553"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00850","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00850","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"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/A5081698349","display_name":"Laura Shub","orcid":"https://orcid.org/0000-0003-0211-0396"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"id":"https://openalex.org/I4210091979","display_name":"Institute of Chemical Biology and Fundamental Medicine","ror":"https://ror.org/00gmz2d02","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210091979","https://openalex.org/I4210129690"]},{"id":"https://openalex.org/I4210111938","display_name":"Institute for Neurodegenerative Disorders","ror":"https://ror.org/022hrs427","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210111938"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Laura Shub","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","University of California, San Francisco"],"raw_orcid":"https://orcid.org/0000-0003-0211-0396","affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","institution_ids":["https://openalex.org/I4210091979"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","institution_ids":["https://openalex.org/I4210111938"]},{"raw_affiliation_string":"University of California, San Francisco","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004864590","display_name":"Magdalena Korczynska","orcid":"https://orcid.org/0000-0002-1339-5553"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]},{"id":"https://openalex.org/I4403386605","display_name":"PRX Research","ror":"https://ror.org/03f0sw771","country_code":null,"type":"facility","lineage":["https://openalex.org/I4403386605"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Magdalena Korczynska","raw_affiliation_strings":["Medicine Design","Pfizer Research & Development"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicine Design","institution_ids":[]},{"raw_affiliation_string":"Pfizer Research & Development","institution_ids":["https://openalex.org/I180857899","https://openalex.org/I4403386605"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089590387","display_name":"Duncan F. Muir","orcid":"https://orcid.org/0000-0003-0170-5937"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"id":"https://openalex.org/I4210091979","display_name":"Institute of Chemical Biology and Fundamental Medicine","ror":"https://ror.org/00gmz2d02","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210091979","https://openalex.org/I4210129690"]},{"id":"https://openalex.org/I4210111938","display_name":"Institute for Neurodegenerative Disorders","ror":"https://ror.org/022hrs427","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210111938"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Duncan F. Muir","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","University of California, San Francisco"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","institution_ids":["https://openalex.org/I4210091979"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","institution_ids":["https://openalex.org/I4210111938"]},{"raw_affiliation_string":"University of California, San Francisco","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101103959","display_name":"Fang\u2010Yu Lin","orcid":null},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]},{"id":"https://openalex.org/I4403386605","display_name":"PRX Research","ror":"https://ror.org/03f0sw771","country_code":null,"type":"facility","lineage":["https://openalex.org/I4403386605"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Fang-Yu Lin","raw_affiliation_strings":["Medicine Design","Pfizer Research & Development"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicine Design","institution_ids":[]},{"raw_affiliation_string":"Pfizer Research & Development","institution_ids":["https://openalex.org/I180857899","https://openalex.org/I4403386605"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114153331","display_name":"Brendan W. Hall","orcid":"https://orcid.org/0000-0003-1616-1303"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"id":"https://openalex.org/I4210091979","display_name":"Institute of Chemical Biology and Fundamental Medicine","ror":"https://ror.org/00gmz2d02","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210091979","https://openalex.org/I4210129690"]},{"id":"https://openalex.org/I4210111938","display_name":"Institute for Neurodegenerative Disorders","ror":"https://ror.org/022hrs427","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210111938"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Brendan W. Hall","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","University of California, San Francisco"],"raw_orcid":"https://orcid.org/0000-0003-1616-1303","affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","institution_ids":["https://openalex.org/I4210091979"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","institution_ids":["https://openalex.org/I4210111938"]},{"raw_affiliation_string":"University of California, San Francisco","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084705553","display_name":"Alan M. Mathiowetz","orcid":null},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]},{"id":"https://openalex.org/I4403386605","display_name":"PRX Research","ror":"https://ror.org/03f0sw771","country_code":null,"type":"facility","lineage":["https://openalex.org/I4403386605"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alan M. Mathiowetz","raw_affiliation_strings":["Medicine Design","Pfizer Research & Development"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicine Design","institution_ids":[]},{"raw_affiliation_string":"Pfizer Research & Development","institution_ids":["https://openalex.org/I180857899","https://openalex.org/I4403386605"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001435363","display_name":"Michael J. Keiser","orcid":"https://orcid.org/0000-0002-1240-2192"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"id":"https://openalex.org/I4210091979","display_name":"Institute of Chemical Biology and Fundamental Medicine","ror":"https://ror.org/00gmz2d02","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210091979","https://openalex.org/I4210129690"]},{"id":"https://openalex.org/I4210111938","display_name":"Institute for Neurodegenerative Disorders","ror":"https://ror.org/022hrs427","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210111938"]}],"countries":["RU","US"],"is_corresponding":true,"raw_author_name":"Michael J. Keiser","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","University of California, San Francisco"],"raw_orcid":"https://orcid.org/0000-0002-1240-2192","affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","institution_ids":["https://openalex.org/I4210091979"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","institution_ids":["https://openalex.org/I4210111938"]},{"raw_affiliation_string":"University of California, San Francisco","institution_ids":["https://openalex.org/I180670191"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5001435363"],"corresponding_institution_ids":["https://openalex.org/I180670191","https://openalex.org/I4210091979","https://openalex.org/I4210111938"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.19133206,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"15","first_page":"7817","last_page":"7826"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9930999875068665,"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"}},{"id":"https://openalex.org/T12859","display_name":"Cell Image Analysis Techniques","score":0.9905999898910522,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/computer-science","display_name":"Computer science","score":0.7823129892349243},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7783771753311157},{"id":"https://openalex.org/keywords/leverage","display_name":"Leverage (statistics)","score":0.6889253854751587},{"id":"https://openalex.org/keywords/intuition","display_name":"Intuition","score":0.653237521648407},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5784988403320312},{"id":"https://openalex.org/keywords/limiting","display_name":"Limiting","score":0.5375485420227051},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5227810740470886},{"id":"https://openalex.org/keywords/pipeline","display_name":"Pipeline (software)","score":0.5173439383506775},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.495491623878479},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.4769101142883301},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.33451342582702637},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.22507330775260925},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08784234523773193}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7823129892349243},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7783771753311157},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.6889253854751587},{"id":"https://openalex.org/C132010649","wikidata":"https://www.wikidata.org/wiki/Q189222","display_name":"Intuition","level":2,"score":0.653237521648407},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5784988403320312},{"id":"https://openalex.org/C188198153","wikidata":"https://www.wikidata.org/wiki/Q1613840","display_name":"Limiting","level":2,"score":0.5375485420227051},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5227810740470886},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.5173439383506775},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.495491623878479},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.4769101142883301},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.33451342582702637},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.22507330775260925},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08784234523773193},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00850","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00850","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40729553","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40729553","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5494850206","display_name":null,"funder_award_id":"A132701","funder_id":"https://openalex.org/F4320307765","funder_display_name":"Pfizer"}],"funders":[{"id":"https://openalex.org/F4320307765","display_name":"Pfizer","ror":"https://ror.org/01xdqrp08"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W1985588649","https://openalex.org/W1988037271","https://openalex.org/W2000350990","https://openalex.org/W2031390939","https://openalex.org/W2043604722","https://openalex.org/W2071301856","https://openalex.org/W2096740407","https://openalex.org/W2114704115","https://openalex.org/W2140047797","https://openalex.org/W2169678694","https://openalex.org/W2171671120","https://openalex.org/W2274656763","https://openalex.org/W2342049278","https://openalex.org/W2748954813","https://openalex.org/W2790079983","https://openalex.org/W2889677957","https://openalex.org/W2892162703","https://openalex.org/W2900415334","https://openalex.org/W2906627336","https://openalex.org/W2912171584","https://openalex.org/W3023126697","https://openalex.org/W3044724994","https://openalex.org/W3092070807","https://openalex.org/W3112474878","https://openalex.org/W3129789619","https://openalex.org/W3132447912","https://openalex.org/W3135642867","https://openalex.org/W3159598019","https://openalex.org/W3205626500","https://openalex.org/W4200289210","https://openalex.org/W4221132229","https://openalex.org/W4292289324","https://openalex.org/W4295679050","https://openalex.org/W4297497355","https://openalex.org/W4297995910","https://openalex.org/W4306658293","https://openalex.org/W4310603653","https://openalex.org/W4310676769","https://openalex.org/W4313484931","https://openalex.org/W4313543542","https://openalex.org/W4316507591","https://openalex.org/W4367672738","https://openalex.org/W4376129086","https://openalex.org/W4379967278","https://openalex.org/W4381839382","https://openalex.org/W4386537315","https://openalex.org/W4388049002","https://openalex.org/W4402402658","https://openalex.org/W4406034631","https://openalex.org/W4407278896","https://openalex.org/W4408007602"],"related_works":["https://openalex.org/W3180887190","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W2062768126","https://openalex.org/W3003855012","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W4402273478","https://openalex.org/W2594726310","https://openalex.org/W2355193834"],"abstract_inverted_index":{"Human":[0],"inspection":[1],"of":[2,27,40,58,83,108],"potential":[3],"drug":[4,11,77],"compounds":[5,145],"is":[6,16,33,54],"crucial":[7],"in":[8,130,134,146],"the":[9,25,38,97,106],"virtual":[10,41],"screening":[12],"pipeline.":[13],"However,":[14],"there":[15,53],"a":[17,64,117,131,147],"pressing":[18],"need":[19],"to":[20,37,67,79,95],"accelerate":[21],"this":[22],"process,":[23],"as":[24],"number":[26,107],"molecules":[28],"humans":[29],"can":[30,47],"realistically":[31],"examine":[32],"extremely":[34],"limited":[35],"relative":[36],"scale":[39],"screens.":[42],"Furthermore,":[43],"computational":[44],"medicinal":[45],"chemists":[46],"evaluate":[48],"different":[49],"poses":[50],"inconsistently,":[51],"and":[52,119],"no":[55],"standard":[56],"way":[57],"recording":[59],"annotations.":[60],"We":[61,89],"propose":[62],"Autoparty,":[63],"containerized":[65],"tool":[66],"address":[68],"these":[69],"challenges.":[70],"Autoparty":[71,128],"leverages":[72],"on-premises":[73],"active":[74],"learning":[75],"for":[76,102,123],"discovery":[78],"facilitate":[80],"human-in-the-loop":[81],"training":[82,111],"models":[84],"that":[85],"extrapolate":[86],"human":[87,109],"intuition.":[88],"leverage":[90],"multiple":[91],"uncertainty":[92],"quantification":[93],"metrics":[94],"query":[96],"user":[98],"with":[99],"informative":[100],"examples":[101],"model":[103],"training,":[104],"limiting":[105],"expert":[110],"labels.":[112],"The":[113],"collected":[114],"annotations":[115],"populate":[116],"persistent":[118],"exportable":[120],"local":[121],"database":[122],"broad":[124],"downstream":[125],"uses.":[126],"Incorporating":[127],"resulted":[129],"40%":[132],"increase":[133],"hit":[135],"rate":[136],"over":[137],"shape":[138],"similarity":[139],"alone":[140],"among":[141],"193":[142],"experimentally":[143],"tested":[144],"real-world":[148],"case":[149],"study.":[150]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
