{"id":"https://openalex.org/W4295679050","doi":"https://doi.org/10.1021/acs.jcim.2c00695","title":"Prioritizing Virtual Screening with Interpretable Interaction Fingerprints","display_name":"Prioritizing Virtual Screening with Interpretable Interaction Fingerprints","publication_year":2022,"publication_date":"2022-09-14","ids":{"openalex":"https://openalex.org/W4295679050","doi":"https://doi.org/10.1021/acs.jcim.2c00695","pmid":"https://pubmed.ncbi.nlm.nih.gov/36102784"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00695","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00695","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/A5004556739","display_name":"Alexandre Victor Fassio","orcid":"https://orcid.org/0000-0002-2182-4709"},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]},{"id":"https://openalex.org/I177909021","display_name":"Universidade Federal de S\u00e3o Carlos","ror":"https://ror.org/00qdc6m37","country_code":"BR","type":"education","lineage":["https://openalex.org/I177909021"]},{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Alexandre V. Fassio","raw_affiliation_strings":["Department of Biochemistry and Immunology, Federal University of Minas Gerais, Belo Horizonte, Minas Gerais 31270-901, Brazil","S\u00e3o Carlos Institute of Physics, University of S\u00e3o Paulo, S\u00e3o Carlos, S\u00e3o Paulo 13563-120, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-2182-4709","affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Immunology, Federal University of Minas Gerais, Belo Horizonte, Minas Gerais 31270-901, Brazil","institution_ids":["https://openalex.org/I110200422"]},{"raw_affiliation_string":"S\u00e3o Carlos Institute of Physics, University of S\u00e3o Paulo, S\u00e3o Carlos, S\u00e3o Paulo 13563-120, Brazil","institution_ids":["https://openalex.org/I177909021","https://openalex.org/I17974374"]}]},{"author_position":"middle","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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Laura Shub","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Department of Bioengineering & Therapeutic Sciences, Institute for Neurodegenerative Diseases, Kavli Institute for Fundamental Neuroscience, Bakar Computational Health Sciences Institute, University of California, San Francisco, San Francisco, California 94143, United States"],"raw_orcid":"https://orcid.org/0000-0003-0211-0396","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Department of Bioengineering & Therapeutic Sciences, Institute for Neurodegenerative Diseases, Kavli Institute for Fundamental Neuroscience, Bakar Computational Health Sciences Institute, University of California, San Francisco, San Francisco, California 94143, United States","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067556304","display_name":"Luca Ponzoni","orcid":"https://orcid.org/0000-0001-8125-582X"},"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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Luca Ponzoni","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Department of Bioengineering & Therapeutic Sciences, Institute for Neurodegenerative Diseases, Kavli Institute for Fundamental Neuroscience, Bakar Computational Health Sciences Institute, University of California, San Francisco, San Francisco, California 94143, United States"],"raw_orcid":"https://orcid.org/0000-0001-8125-582X","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Department of Bioengineering & Therapeutic Sciences, Institute for Neurodegenerative Diseases, Kavli Institute for Fundamental Neuroscience, Bakar Computational Health Sciences Institute, University of California, San Francisco, San Francisco, California 94143, United States","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085917255","display_name":"Jessica L. McKinley","orcid":"https://orcid.org/0000-0002-8786-915X"},"institutions":[{"id":"https://openalex.org/I4210140816","display_name":"Gilead Sciences (United States)","ror":"https://ror.org/056546b03","country_code":"US","type":"company","lineage":["https://openalex.org/I4210140816"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jessica McKinley","raw_affiliation_strings":["Gilead Sciences, Inc., Foster City, California 94404, United States"],"raw_orcid":"https://orcid.org/0000-0002-8786-915X","affiliations":[{"raw_affiliation_string":"Gilead Sciences, Inc., Foster City, California 94404, United States","institution_ids":["https://openalex.org/I4210140816"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002654936","display_name":"Matthew J. O\u2019Meara","orcid":"https://orcid.org/0000-0002-3128-5331"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matthew J. O\u2019Meara","raw_affiliation_strings":["Department of Computational Medicine and Bioinformatics, University of Michigan, Ann Arbor, Michigan 48109, United States"],"raw_orcid":"https://orcid.org/0000-0002-3128-5331","affiliations":[{"raw_affiliation_string":"Department of Computational Medicine and Bioinformatics, University of Michigan, Ann Arbor, Michigan 48109, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057144159","display_name":"Rafaela Salgado Ferreira","orcid":"https://orcid.org/0000-0003-3324-0601"},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Rafaela S. Ferreira","raw_affiliation_strings":["Department of Biochemistry and Immunology, Federal University of Minas Gerais, Belo Horizonte, Minas Gerais 31270-901, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Immunology, Federal University of Minas Gerais, Belo Horizonte, Minas Gerais 31270-901, Brazil","institution_ids":["https://openalex.org/I110200422"]}]},{"author_position":"middle","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"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Michael J. Keiser","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Department of Bioengineering & Therapeutic Sciences, Institute for Neurodegenerative Diseases, Kavli Institute for Fundamental Neuroscience, Bakar Computational Health Sciences Institute, University of California, San Francisco, San Francisco, California 94143, United States"],"raw_orcid":"https://orcid.org/0000-0002-1240-2192","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Department of Bioengineering & Therapeutic Sciences, Institute for Neurodegenerative Diseases, Kavli Institute for Fundamental Neuroscience, Bakar Computational Health Sciences Institute, University of California, San Francisco, San Francisco, California 94143, United States","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069672238","display_name":"Raquel C. de Melo-Minardi","orcid":"https://orcid.org/0000-0001-5190-100X"},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Raquel C. de Melo Minardi","raw_affiliation_strings":["Department of Computer Science, Federal University of Minas Gerais, Belo Horizonte, Minas Gerais 31270-901, Brazil"],"raw_orcid":"https://orcid.org/0000-0001-5190-100X","affiliations":[{"raw_affiliation_string":"Department of Computer Science, Federal University of Minas Gerais, Belo Horizonte, Minas Gerais 31270-901, Brazil","institution_ids":["https://openalex.org/I110200422"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5001435363","https://openalex.org/A5069672238"],"corresponding_institution_ids":["https://openalex.org/I110200422","https://openalex.org/I180670191"],"apc_list":null,"apc_paid":null,"fwci":6.55,"has_fulltext":false,"cited_by_count":48,"citation_normalized_percentile":{"value":0.97272229,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"62","issue":"18","first_page":"4300","last_page":"4318"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.9896000027656555,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9638000130653381,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/interpretability","display_name":"Interpretability","score":0.8205127120018005},{"id":"https://openalex.org/keywords/fingerprint","display_name":"Fingerprint (computing)","score":0.7749468088150024},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7555915117263794},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6850254535675049},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6771342754364014},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.6272094249725342},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.6170230507850647},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5207007527351379},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4643312990665436},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3667917251586914},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.24922215938568115},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1771918535232544},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.0786069929599762}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.8205127120018005},{"id":"https://openalex.org/C2777826928","wikidata":"https://www.wikidata.org/wiki/Q3745713","display_name":"Fingerprint (computing)","level":2,"score":0.7749468088150024},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7555915117263794},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6850254535675049},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6771342754364014},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.6272094249725342},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.6170230507850647},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5207007527351379},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4643312990665436},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3667917251586914},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.24922215938568115},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1771918535232544},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0786069929599762},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004298","descriptor_name":"Dopamine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004298","descriptor_name":"Dopamine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004298","descriptor_name":"Dopamine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00695","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00695","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:36102784","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36102784","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":[{"id":"https://metadata.un.org/sdg/3","score":0.5400000214576721,"display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G1382761819","display_name":null,"funder_award_id":"23038.004007/2014-82","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G221959680","display_name":null,"funder_award_id":"312143/2020-6","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G4112781345","display_name":null,"funder_award_id":"APQ-01834-21","funder_id":"https://openalex.org/F4320322980","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais"},{"id":"https://openalex.org/G5372089196","display_name":null,"funder_award_id":"310197/2021-0","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G5831373468","display_name":null,"funder_award_id":"2018-191905","funder_id":"https://openalex.org/F4320315474","funder_display_name":"Chan Zuckerberg Initiative"}],"funders":[{"id":"https://openalex.org/F4320306192","display_name":"Silicon Valley Community Foundation","ror":"https://ror.org/001ader08"},{"id":"https://openalex.org/F4320307765","display_name":"Pfizer","ror":"https://ror.org/01xdqrp08"},{"id":"https://openalex.org/F4320315474","display_name":"Chan Zuckerberg Initiative","ror":"https://ror.org/02qenvm24"},{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320322980","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais","ror":"https://ror.org/00nc55f03"},{"id":"https://openalex.org/F4320332622","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337645","display_name":"Clinical and Translational Science Institute, University of California, San Francisco","ror":"https://ror.org/043mz5j54"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":119,"referenced_works":["https://openalex.org/W1489061592","https://openalex.org/W1972156862","https://openalex.org/W1974880836","https://openalex.org/W1980337077","https://openalex.org/W1985300726","https://openalex.org/W1985748743","https://openalex.org/W1988037271","https://openalex.org/W1996295408","https://openalex.org/W1996690269","https://openalex.org/W1998670974","https://openalex.org/W2000350990","https://openalex.org/W2002925793","https://openalex.org/W2008550166","https://openalex.org/W2016979469","https://openalex.org/W2019767172","https://openalex.org/W2021748110","https://openalex.org/W2025816743","https://openalex.org/W2028649050","https://openalex.org/W2030121478","https://openalex.org/W2041877730","https://openalex.org/W2042035902","https://openalex.org/W2058820833","https://openalex.org/W2060229787","https://openalex.org/W2064440950","https://openalex.org/W2067672299","https://openalex.org/W2081432540","https://openalex.org/W2084916586","https://openalex.org/W2086729168","https://openalex.org/W2088423689","https://openalex.org/W2089589794","https://openalex.org/W2098587560","https://openalex.org/W2112912103","https://openalex.org/W2119512897","https://openalex.org/W2119692371","https://openalex.org/W2125717163","https://openalex.org/W2127680443","https://openalex.org/W2135502041","https://openalex.org/W2143482176","https://openalex.org/W2154317391","https://openalex.org/W2157998141","https://openalex.org/W2161085303","https://openalex.org/W2161151688","https://openalex.org/W2163922914","https://openalex.org/W2168045053","https://openalex.org/W2169678694","https://openalex.org/W2185227617","https://openalex.org/W2200017991","https://openalex.org/W2211136176","https://openalex.org/W2214665483","https://openalex.org/W2214798411","https://openalex.org/W2231245667","https://openalex.org/W2295598076","https://openalex.org/W2314431251","https://openalex.org/W2327127510","https://openalex.org/W2472085920","https://openalex.org/W2529996553","https://openalex.org/W2550887636","https://openalex.org/W2560264526","https://openalex.org/W2583907533","https://openalex.org/W2597025763","https://openalex.org/W2605156573","https://openalex.org/W2612652628","https://openalex.org/W2706244635","https://openalex.org/W2766047647","https://openalex.org/W2766694609","https://openalex.org/W2766750593","https://openalex.org/W2775061087","https://openalex.org/W2781821160","https://openalex.org/W2784213390","https://openalex.org/W2793166330","https://openalex.org/W2794940806","https://openalex.org/W2889677957","https://openalex.org/W2895884529","https://openalex.org/W2899788782","https://openalex.org/W2905012389","https://openalex.org/W2910637413","https://openalex.org/W2912171584","https://openalex.org/W2913668833","https://openalex.org/W2914059076","https://openalex.org/W2943921645","https://openalex.org/W2951048875","https://openalex.org/W2966115457","https://openalex.org/W2966357564","https://openalex.org/W2971201880","https://openalex.org/W2972057412","https://openalex.org/W2981483652","https://openalex.org/W2987740792","https://openalex.org/W2989871341","https://openalex.org/W2990852020","https://openalex.org/W2992752586","https://openalex.org/W2998103350","https://openalex.org/W3001433048","https://openalex.org/W3008194656","https://openalex.org/W3009356789","https://openalex.org/W3009499476","https://openalex.org/W3010523193","https://openalex.org/W3015208165","https://openalex.org/W3015571647","https://openalex.org/W3020511336","https://openalex.org/W3020842243","https://openalex.org/W3023204497","https://openalex.org/W3029344183","https://openalex.org/W3035815479","https://openalex.org/W3044901108","https://openalex.org/W3048529838","https://openalex.org/W3109353507","https://openalex.org/W3112376181","https://openalex.org/W3116202926","https://openalex.org/W3135935512","https://openalex.org/W3159177617","https://openalex.org/W3177864851","https://openalex.org/W3203735717","https://openalex.org/W4200289210","https://openalex.org/W4232607903","https://openalex.org/W4238120056","https://openalex.org/W4249358678","https://openalex.org/W4295547865","https://openalex.org/W4300691977","https://openalex.org/W6910438858"],"related_works":["https://openalex.org/W2905433371","https://openalex.org/W2888392564","https://openalex.org/W4310278675","https://openalex.org/W4388422664","https://openalex.org/W4362464865","https://openalex.org/W2098840560","https://openalex.org/W4302604134","https://openalex.org/W2768880727","https://openalex.org/W2113146994","https://openalex.org/W2073081213"],"abstract_inverted_index":{"=":[0],"0.61)":[1],"superior":[2],"to":[3,13],"related":[4],"molecular":[5,30],"and":[6,40],"interaction":[7,23],"fingerprints.":[8],"Second,":[9],"we":[10,20,37],"used":[11],"LUNA":[12,39,53],"support":[14],"interpretable":[15],"machine":[16,48],"learning":[17],"models.":[18],"Finally,":[19],"demonstrate":[21],"that":[22,32],"fingerprints":[24,34,43],"can":[25],"accurately":[26],"identify":[27],"similarities":[28],"across":[29],"complexes":[31],"other":[33],"overlook.":[35],"Hence,":[36],"envision":[38],"its":[41],"interface":[42],"as":[44],"promising":[45],"methods":[46],"for":[47],"learning-based":[49],"virtual":[50],"screening":[51],"campaigns.":[52],"is":[54],"freely":[55],"available":[56],"at":[57],"https://github.com/keiserlab/LUNA.":[58]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":18},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":2}],"updated_date":"2026-05-09T13:55:54.758798","created_date":"2025-10-10T00:00:00"}
