{"id":"https://openalex.org/W4309631391","doi":"https://doi.org/10.1016/j.compbiomed.2022.106323","title":"Deffini: A family-specific deep neural network model for structure-based virtual screening","display_name":"Deffini: A family-specific deep neural network model for structure-based virtual screening","publication_year":2022,"publication_date":"2022-11-17","ids":{"openalex":"https://openalex.org/W4309631391","doi":"https://doi.org/10.1016/j.compbiomed.2022.106323","pmid":"https://pubmed.ncbi.nlm.nih.gov/36436482"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiomed.2022.106323","pdf_url":null,"source":{"id":"https://openalex.org/S44278595","display_name":"Computers in Biology and Medicine","issn_l":"0010-4825","issn":["0010-4825","1879-0534"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-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/A5044872022","display_name":"Dixin Zhou","orcid":null},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dixin Zhou","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China","Shenzhen Zhiyao Information Technology Co. Ltd., Shenzhen, Guangdong, China"],"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]},{"raw_affiliation_string":"Shenzhen Zhiyao Information Technology Co. Ltd., Shenzhen, Guangdong, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100394577","display_name":"Fei Liu","orcid":"https://orcid.org/0000-0001-8434-0819"},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fei Liu","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China","University of Chinese Academy of Sciences, Beijing, 100049, China"],"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences, Beijing, 100049, China","institution_ids":["https://openalex.org/I4210165038"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038828990","display_name":"Yiwen Zheng","orcid":null},"institutions":[{"id":"https://openalex.org/I181326427","display_name":"Donghua University","ror":"https://ror.org/035psfh38","country_code":"CN","type":"education","lineage":["https://openalex.org/I181326427"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yiwen Zheng","raw_affiliation_strings":["Department of Statistics, Donghua Univerisity, 2999 North Renmin Road, Shanghai, 201620, China"],"affiliations":[{"raw_affiliation_string":"Department of Statistics, Donghua Univerisity, 2999 North Renmin Road, Shanghai, 201620, China","institution_ids":["https://openalex.org/I181326427"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083378620","display_name":"Liangjian Hu","orcid":"https://orcid.org/0000-0002-2223-0777"},"institutions":[{"id":"https://openalex.org/I181326427","display_name":"Donghua University","ror":"https://ror.org/035psfh38","country_code":"CN","type":"education","lineage":["https://openalex.org/I181326427"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Liangjian Hu","raw_affiliation_strings":["Department of Statistics, Donghua Univerisity, 2999 North Renmin Road, Shanghai, 201620, China"],"affiliations":[{"raw_affiliation_string":"Department of Statistics, Donghua Univerisity, 2999 North Renmin Road, Shanghai, 201620, China","institution_ids":["https://openalex.org/I181326427"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049049912","display_name":"Tao Huang","orcid":"https://orcid.org/0000-0001-5897-4017"},"institutions":[],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tao Huang","raw_affiliation_strings":["Shenzhen Zhiyao Information Technology Co. Ltd., Shenzhen, Guangdong, China"],"affiliations":[{"raw_affiliation_string":"Shenzhen Zhiyao Information Technology Co. Ltd., Shenzhen, Guangdong, China","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027695807","display_name":"Yu S. Huang","orcid":"https://orcid.org/0000-0001-5967-4948"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210161489","display_name":"Genecast (China)","ror":"https://ror.org/059r2qd49","country_code":"CN","type":"company","lineage":["https://openalex.org/I4210161489"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yu S. Huang","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China","Genecast Biotechnology Co. Ltd., Wuxi, China","University of Chinese Academy of Sciences, Beijing, 100049, China"],"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"raw_affiliation_string":"Genecast Biotechnology Co. Ltd., Wuxi, China","institution_ids":["https://openalex.org/I4210161489"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences, Beijing, 100049, China","institution_ids":["https://openalex.org/I4210165038"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5049049912","https://openalex.org/A5027695807"],"corresponding_institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210161489","https://openalex.org/I4210165038","https://openalex.org/I4210112820"],"apc_list":{"value":2610,"currency":"USD","value_usd":2610,"provenance":"doaj"},"apc_paid":null,"fwci":0.579,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.339517,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":76,"max":80},"biblio":{"volume":"151","issue":null,"first_page":"106323","last_page":"106323"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9999,"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":0.9999,"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":0.9933,"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/T12859","display_name":"Cell Image Analysis Techniques","score":0.9906,"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/cross-validation","display_name":"Cross-validation","score":0.55512387},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.53549695},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.4468681},{"id":"https://openalex.org/keywords/predictive-power","display_name":"Predictive power","score":0.4286164},{"id":"https://openalex.org/keywords/area-under-curve","display_name":"Area under curve","score":0.42343497}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.82985485},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6928017},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6337711},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.6310416},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.60380363},{"id":"https://openalex.org/C27181475","wikidata":"https://www.wikidata.org/wiki/Q541014","display_name":"Cross-validation","level":2,"score":0.55512387},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.5382464},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.53549695},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.4468681},{"id":"https://openalex.org/C58471807","wikidata":"https://www.wikidata.org/wiki/Q327120","display_name":"Receiver operating characteristic","level":2,"score":0.43051627},{"id":"https://openalex.org/C2778136018","wikidata":"https://www.wikidata.org/wiki/Q10350689","display_name":"Predictive power","level":2,"score":0.4286164},{"id":"https://openalex.org/C3020225094","wikidata":"https://www.wikidata.org/wiki/Q80091","display_name":"Area under curve","level":3,"score":0.42343497},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.18001148},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.14536831},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08759093},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","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/C112705442","wikidata":"https://www.wikidata.org/wiki/Q323936","display_name":"Pharmacokinetics","level":2,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":2,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiomed.2022.106323","pdf_url":null,"source":{"id":"https://openalex.org/S44278595","display_name":"Computers in Biology and Medicine","issn_l":"0010-4825","issn":["0010-4825","1879-0534"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36436482","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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[],"grants":[{"funder":"https://openalex.org/F4320321133","funder_display_name":"Chinese Academy of Sciences","award_id":"XDA12050202"}],"datasets":[],"versions":[],"referenced_works_count":36,"referenced_works":["https://openalex.org/W1964513093","https://openalex.org/W1968319881","https://openalex.org/W2028629022","https://openalex.org/W2034174912","https://openalex.org/W2039350725","https://openalex.org/W2052460962","https://openalex.org/W2058820833","https://openalex.org/W2073746700","https://openalex.org/W2096541451","https://openalex.org/W2097606916","https://openalex.org/W2106837051","https://openalex.org/W2120615054","https://openalex.org/W2127760066","https://openalex.org/W2141021874","https://openalex.org/W2154662590","https://openalex.org/W2163922914","https://openalex.org/W2176516200","https://openalex.org/W2214665483","https://openalex.org/W2338719532","https://openalex.org/W2526925775","https://openalex.org/W2540540415","https://openalex.org/W2583907533","https://openalex.org/W2606429533","https://openalex.org/W2618530766","https://openalex.org/W2625681382","https://openalex.org/W273955616","https://openalex.org/W2800892557","https://openalex.org/W2894566366","https://openalex.org/W2913340405","https://openalex.org/W3138896806","https://openalex.org/W3140330522","https://openalex.org/W3152893301","https://openalex.org/W4239510810","https://openalex.org/W4254774020","https://openalex.org/W4295547865","https://openalex.org/W4385245566"],"related_works":["https://openalex.org/W3180887190","https://openalex.org/W3003855012","https://openalex.org/W2922499735","https://openalex.org/W2351342922","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W2149903055","https://openalex.org/W2062768126","https://openalex.org/W1566373881","https://openalex.org/W1519613012"],"abstract_inverted_index":null,"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W4309631391","counts_by_year":[{"year":2023,"cited_by_count":3}],"updated_date":"2025-01-17T08:30:09.627659","created_date":"2022-11-28"}