{"id":"https://openalex.org/W3159637815","doi":"https://doi.org/10.1093/bib/bbab135","title":"Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors","display_name":"Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors","publication_year":2021,"publication_date":"2021-03-23","ids":{"openalex":"https://openalex.org/W3159637815","doi":"https://doi.org/10.1093/bib/bbab135","mag":"3159637815","pmid":"https://pubmed.ncbi.nlm.nih.gov/33940596"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbab135","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbab135","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","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/A5100691967","display_name":"Yue Zhao","orcid":"https://orcid.org/0000-0001-7162-0766"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yue Zhao","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079879342","display_name":"Xianggui Wang","orcid":"https://orcid.org/0000-0003-0955-2461"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I4210159865","display_name":"Xiangya Hospital Central South University","ror":"https://ror.org/05c1yfj14","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210159865"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiang-Gui Wang","raw_affiliation_strings":["Xiangya Hospital, Central South University, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiangya Hospital, Central South University, P. R. China","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052974453","display_name":"Zhong-Ye Ma","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhong-Ye Ma","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023152343","display_name":"Guo\u2010Li Xiong","orcid":"https://orcid.org/0000-0001-9949-2313"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guo-Li Xiong","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112896065","display_name":"Zhijiang Yang","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhi-Jiang Yang","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100613015","display_name":"Yan Cheng","orcid":"https://orcid.org/0000-0002-7905-0443"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I4210153856","display_name":"Second Xiangya Hospital of Central South University","ror":"https://ror.org/053v2gh09","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210153856"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan Cheng","raw_affiliation_strings":["Department of Pharmacy, The Second Xiangya Hospital, Central South University, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, The Second Xiangya Hospital, Central South University, P. R. China","institution_ids":["https://openalex.org/I4210153856","https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076594495","display_name":"Aiping L\u00fc","orcid":"https://orcid.org/0000-0002-2303-0494"},"institutions":[{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["HK"],"is_corresponding":false,"raw_author_name":"Ai-Ping Lu","raw_affiliation_strings":["Institute for Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong, P. R. China","institution_ids":["https://openalex.org/I141568987"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028600976","display_name":"Zhijun Huang","orcid":"https://orcid.org/0000-0003-1539-5212"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I4210156904","display_name":"Third Xiangya Hospital","ror":"https://ror.org/05akvb491","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210156904"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Zhi-Jun Huang","raw_affiliation_strings":["Center for Clinical Pharmacology, The Third Xiangya Hospital of Central South University, Hunan, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Clinical Pharmacology, The Third Xiangya Hospital of Central South University, Hunan, P. R. China","institution_ids":["https://openalex.org/I4210156904","https://openalex.org/I139660479"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083809384","display_name":"Dongsheng Cao","orcid":"https://orcid.org/0000-0003-3604-3785"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Dong-Sheng Cao","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, China","institution_ids":["https://openalex.org/I139660479"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5028600976","https://openalex.org/A5083809384"],"corresponding_institution_ids":["https://openalex.org/I139660479","https://openalex.org/I4210156904"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":null,"fwci":0.7134,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.72525601,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":"22","issue":"6","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11914","display_name":"PARP inhibition in cancer therapy","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T11914","display_name":"PARP inhibition in cancer therapy","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9970999956130981,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8559706211090088},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.841476559638977},{"id":"https://openalex.org/keywords/parp1","display_name":"PARP1","score":0.7594202756881714},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.619396448135376},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5241508483886719},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4801428020000458},{"id":"https://openalex.org/keywords/poly-adp-ribose-polymerase","display_name":"Poly ADP ribose polymerase","score":0.4527381956577301},{"id":"https://openalex.org/keywords/polymerase","display_name":"Polymerase","score":0.44762489199638367},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3696763515472412},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.32001185417175293},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2905952036380768},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.20704466104507446},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.20047926902770996},{"id":"https://openalex.org/keywords/dna","display_name":"DNA","score":0.1552795171737671}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8559706211090088},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.841476559638977},{"id":"https://openalex.org/C2778480876","wikidata":"https://www.wikidata.org/wiki/Q21112674","display_name":"PARP1","level":5,"score":0.7594202756881714},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.619396448135376},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5241508483886719},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4801428020000458},{"id":"https://openalex.org/C182979987","wikidata":"https://www.wikidata.org/wiki/Q3907241","display_name":"Poly ADP ribose polymerase","level":4,"score":0.4527381956577301},{"id":"https://openalex.org/C82381507","wikidata":"https://www.wikidata.org/wiki/Q416878","display_name":"Polymerase","level":3,"score":0.44762489199638367},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3696763515472412},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.32001185417175293},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2905952036380768},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.20704466104507446},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.20047926902770996},{"id":"https://openalex.org/C552990157","wikidata":"https://www.wikidata.org/wiki/Q7430","display_name":"DNA","level":2,"score":0.1552795171737671},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000067856","descriptor_name":"Poly(ADP-ribose) Polymerase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000067856","descriptor_name":"Poly(ADP-ribose) Polymerase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000067856","descriptor_name":"Poly(ADP-ribose) Polymerase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000071137","descriptor_name":"Poly (ADP-Ribose) Polymerase-1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000071137","descriptor_name":"Poly (ADP-Ribose) Polymerase-1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000071137","descriptor_name":"Poly (ADP-Ribose) Polymerase-1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000071137","descriptor_name":"Poly (ADP-Ribose) Polymerase-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000071137","descriptor_name":"Poly (ADP-Ribose) Polymerase-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000071137","descriptor_name":"Poly (ADP-Ribose) Polymerase-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","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":"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":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1093/bib/bbab135","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbab135","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:33940596","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33940596","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":"Briefings in bioinformatics","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.550000011920929,"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":51,"referenced_works":["https://openalex.org/W1484931598","https://openalex.org/W1933566342","https://openalex.org/W1977601864","https://openalex.org/W1983478747","https://openalex.org/W1985588649","https://openalex.org/W1988037271","https://openalex.org/W1990451437","https://openalex.org/W1990627326","https://openalex.org/W1992397774","https://openalex.org/W1999491936","https://openalex.org/W2000541041","https://openalex.org/W2005465759","https://openalex.org/W2005978520","https://openalex.org/W2009423060","https://openalex.org/W2021748110","https://openalex.org/W2023519190","https://openalex.org/W2030686695","https://openalex.org/W2049478234","https://openalex.org/W2052030759","https://openalex.org/W2052943632","https://openalex.org/W2060272232","https://openalex.org/W2066580628","https://openalex.org/W2073660843","https://openalex.org/W2075769043","https://openalex.org/W2078819180","https://openalex.org/W2080982083","https://openalex.org/W2088096219","https://openalex.org/W2100563036","https://openalex.org/W2104679989","https://openalex.org/W2126661983","https://openalex.org/W2137988182","https://openalex.org/W2138329238","https://openalex.org/W2151803551","https://openalex.org/W2161566038","https://openalex.org/W2169970994","https://openalex.org/W2171972386","https://openalex.org/W2195203261","https://openalex.org/W2214067381","https://openalex.org/W2283134145","https://openalex.org/W2334483166","https://openalex.org/W2610807327","https://openalex.org/W2611848593","https://openalex.org/W2621271973","https://openalex.org/W2754327139","https://openalex.org/W2795227812","https://openalex.org/W2902946687","https://openalex.org/W2903876972","https://openalex.org/W2907627023","https://openalex.org/W2936162346","https://openalex.org/W2949504121","https://openalex.org/W3043809093"],"related_works":["https://openalex.org/W2145237516","https://openalex.org/W2068487566","https://openalex.org/W4301368641","https://openalex.org/W3122772507","https://openalex.org/W4237671550","https://openalex.org/W2992495242","https://openalex.org/W3207746690","https://openalex.org/W4210753812","https://openalex.org/W2488318572","https://openalex.org/W3094628600"],"abstract_inverted_index":{"The":[0,97,129,155],"poly":[1],"(ADP-ribose)":[2],"polymerase-1":[3],"(PARP1)":[4],"has":[5,29],"been":[6,30,80],"regarded":[7],"as":[8],"a":[9,66],"vital":[10],"target":[11],"in":[12,171],"recent":[13],"years":[14],"and":[15,23,42,64,90,109,119,146,205],"PARP1":[16,35,95,184,213],"inhibitors":[17,36,214],"can":[18],"be":[19,206],"used":[20],"for":[21,125],"ovarian":[22],"breast":[24],"cancer":[25],"therapies.":[26],"However,":[27],"it":[28,52,59],"realized":[31],"that":[32,133,190],"most":[33],"of":[34,39,87],"have":[37,54,65,151],"disadvantages":[38],"low":[40],"solubility":[41],"permeability.":[43],"Therefore,":[44],"by":[45],"discovering":[46],"more":[47,67,210],"molecules":[48],"with":[49,215],"novel":[50],"frameworks,":[51],"would":[53],"greater":[55],"opportunities":[56],"to":[57,82,194,208],"apply":[58],"into":[60],"broader":[61],"clinical":[62],"fields":[63],"profound":[68],"significance.":[69],"In":[70,174],"the":[71,84,114,134,161,165,176,195,202],"present":[72],"study,":[73],"multiple":[74],"virtual":[75],"screening":[76,85,148,153,197,203],"(VS)":[77],"methods":[78,93,99,179,193],"had":[79],"employed":[81],"evaluate":[83],"efficiency":[86],"ligand-based,":[88],"structure-based":[89],"data":[91,126,157],"fusion":[92,127,158],"on":[94,138,183],"target.":[96],"VS":[98,178],"include":[100],"2D":[101],"similarity":[102,135],"screening,":[103],"structure-activity":[104],"relationship":[105],"(SAR)":[106],"models,":[107,143],"docking":[108,145],"complex-based":[110],"pharmacophore":[111,147],"screening.":[112,186],"Moreover,":[113],"sum":[115,117,166],"rank,":[116,163],"score":[118,167],"reciprocal":[120,162],"rank":[121],"were":[122],"also":[123,168],"adopted":[124],"methods.":[128],"evaluation":[130],"results":[131],"show":[132,180],"searching":[136],"based":[137],"Torsion":[139],"fingerprint,":[140],"six":[141],"SAR":[142],"Glide":[144],"using":[149],"Phase":[150],"excellent":[152],"performance.":[154],"best":[156],"method":[159],"is":[160],"but":[164],"performs":[169],"well":[170],"framework":[172],"enrichment.":[173],"general,":[175],"ligand-based":[177,192],"better":[181],"performance":[182],"inhibitor":[185],"These":[187],"findings":[188],"confirmed":[189],"adding":[191],"early":[196],"stage":[198],"will":[199],"greatly":[200],"improve":[201],"efficiency,":[204],"able":[207],"enrich":[209],"highly":[211],"active":[212],"diverse":[216],"structures.":[217]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
