{"id":"https://openalex.org/W2080982083","doi":"https://doi.org/10.1021/ci050034w","title":"Consensus Scoring Criteria for Improving Enrichment in Virtual Screening","display_name":"Consensus Scoring Criteria for Improving Enrichment in Virtual Screening","publication_year":2005,"publication_date":"2005-05-28","ids":{"openalex":"https://openalex.org/W2080982083","doi":"https://doi.org/10.1021/ci050034w","mag":"2080982083","pmid":"https://pubmed.ncbi.nlm.nih.gov/16045308"},"language":"en","primary_location":{"id":"doi:10.1021/ci050034w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050034w","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/A5088590993","display_name":"Jinn\u2010Moon Yang","orcid":"https://orcid.org/0000-0002-3205-4391"},"institutions":[{"id":"https://openalex.org/I148366613","display_name":"National Yang Ming Chiao Tung University","ror":"https://ror.org/00se2k293","country_code":"TW","type":"education","lineage":["https://openalex.org/I148366613"]},{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["TW","US"],"is_corresponding":false,"raw_author_name":"Jinn-Moon Yang","raw_affiliation_strings":["Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL","institution_ids":["https://openalex.org/I148366613","https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080611128","display_name":"Yen\u2010Fu Chen","orcid":"https://orcid.org/0000-0002-9446-2761"},"institutions":[{"id":"https://openalex.org/I148366613","display_name":"National Yang Ming Chiao Tung University","ror":"https://ror.org/00se2k293","country_code":"TW","type":"education","lineage":["https://openalex.org/I148366613"]},{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["TW","US"],"is_corresponding":false,"raw_author_name":"Yen-Fu Chen","raw_affiliation_strings":["Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL","institution_ids":["https://openalex.org/I148366613","https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043745423","display_name":"Tsai-Wei Shen","orcid":"https://orcid.org/0000-0001-9644-1748"},"institutions":[{"id":"https://openalex.org/I148366613","display_name":"National Yang Ming Chiao Tung University","ror":"https://ror.org/00se2k293","country_code":"TW","type":"education","lineage":["https://openalex.org/I148366613"]},{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["TW","US"],"is_corresponding":false,"raw_author_name":"Tsai-Wei Shen","raw_affiliation_strings":["Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL","institution_ids":["https://openalex.org/I148366613","https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043090582","display_name":"Bruce S. Kristal","orcid":"https://orcid.org/0000-0001-6103-7745"},"institutions":[{"id":"https://openalex.org/I148366613","display_name":"National Yang Ming Chiao Tung University","ror":"https://ror.org/00se2k293","country_code":"TW","type":"education","lineage":["https://openalex.org/I148366613"]},{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["TW","US"],"is_corresponding":false,"raw_author_name":"Bruce S. Kristal","raw_affiliation_strings":["Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL","institution_ids":["https://openalex.org/I148366613","https://openalex.org/I205783295"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101962233","display_name":"D. Frank Hsu","orcid":"https://orcid.org/0000-0003-0468-0843"},"institutions":[{"id":"https://openalex.org/I148366613","display_name":"National Yang Ming Chiao Tung University","ror":"https://ror.org/00se2k293","country_code":"TW","type":"education","lineage":["https://openalex.org/I148366613"]},{"id":"https://openalex.org/I164389053","display_name":"Fordham University","ror":"https://ror.org/03qnxaf80","country_code":"US","type":"education","lineage":["https://openalex.org/I164389053"]},{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["TW","US"],"is_corresponding":false,"raw_author_name":"D. Frank Hsu","raw_affiliation_strings":["Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL","Fordham University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Science and Technology, National Chiao Tung University, Hsinchu, 30050, Taiwan, Institute of Bioinformatics, National Chiao Tung University, Hsinchu, 30050, Taiwan, Dementia Research Service, Burke Medical Research Institute, 785 Mamaroneck Ave., White Plains, New York 10605, Department of Neuroscience, Weill Medical College of Cornell University, 1300 York Ave., New York, New York 10021, Department of Computer and Information Science, Fordham University, 113 West 60th Street, LL","institution_ids":["https://openalex.org/I148366613","https://openalex.org/I205783295"]},{"raw_affiliation_string":"Fordham University","institution_ids":["https://openalex.org/I164389053"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":12.1466,"has_fulltext":false,"cited_by_count":241,"citation_normalized_percentile":{"value":0.99241151,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"45","issue":"4","first_page":"1134","last_page":"1146"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.984499990940094,"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":0.984499990940094,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.002199999988079071,"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":0.0019000000320374966,"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/virtual-screening","display_name":"Virtual screening","score":0.7508935928344727},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4296833872795105},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.1483091413974762},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.12033072113990784},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1127781867980957}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7508935928344727},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4296833872795105},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.1483091413974762},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.12033072113990784},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1127781867980957}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D013937","descriptor_name":"Thymidine Kinase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013937","descriptor_name":"Thymidine Kinase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013937","descriptor_name":"Thymidine Kinase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci050034w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050034w","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:16045308","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16045308","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},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.453.1235","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.453.1235","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://gemdock.life.nctu.edu.tw/dock/download/Selected_Ref/JCIM 2005-data fusion.pdf","raw_type":"text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.824.7780","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.824.7780","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"https://ir.nctu.edu.tw:443/bitstream/11536/13517/1/000230864300035.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.699999988079071,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W1592950931","https://openalex.org/W1599959456","https://openalex.org/W1605578858","https://openalex.org/W1765622239","https://openalex.org/W1969551112","https://openalex.org/W1974809008","https://openalex.org/W1977467384","https://openalex.org/W1979046104","https://openalex.org/W1994057070","https://openalex.org/W2000541041","https://openalex.org/W2003356525","https://openalex.org/W2030686695","https://openalex.org/W2035292911","https://openalex.org/W2040160536","https://openalex.org/W2040496005","https://openalex.org/W2042024605","https://openalex.org/W2047509756","https://openalex.org/W2050456292","https://openalex.org/W2071717945","https://openalex.org/W2074978477","https://openalex.org/W2084457609","https://openalex.org/W2091723491","https://openalex.org/W2093737637","https://openalex.org/W2097233276","https://openalex.org/W2103300124","https://openalex.org/W2107719670","https://openalex.org/W2114212850","https://openalex.org/W2121175754","https://openalex.org/W2126714395","https://openalex.org/W2130479394","https://openalex.org/W2208175234","https://openalex.org/W2978569206","https://openalex.org/W4250569818"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2748952813","https://openalex.org/W3180887190","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W2062768126","https://openalex.org/W3003855012","https://openalex.org/W2390279801","https://openalex.org/W2059230675","https://openalex.org/W2347569454"],"abstract_inverted_index":{"MOTIVATION:":[0],"Virtual":[1],"screening":[2,186,266],"of":[3,17,27,43,70,99,118,125,154,176,228,231,248,271,291,306,332,353,362,365,379],"molecular":[4],"compound":[5],"libraries":[6],"is":[7,190,338],"a":[8,90,168,238,288,350,359,369],"potentially":[9],"powerful":[10],"and":[11,50,101,134,329,334,347,388],"inexpensive":[12],"method":[13],"for":[14,21,104,151,172,400],"the":[15,44,51,68,116,126,136,152,173,194,208,211,218,229,232,245,264,269,366,403],"discovery":[16],"novel":[18],"lead":[19],"compounds":[20,354],"drug":[22],"development.":[23],"The":[24],"major":[25],"weakness":[26],"virtual":[28,105,265],"screening-the":[29],"inability":[30],"to":[31,39,88,180,243,342,344,349,358,410],"consistently":[32],"identify":[33],"true":[34,71,119],"positives":[35,120],"(leads)-is":[36],"likely":[37,246],"due":[38],"our":[40],"incomplete":[41],"understanding":[42],"chemistry":[45],"involved":[46],"in":[47,183,184,199,260,263,280,376],"ligand":[48],"binding":[49],"subsequently":[52],"imprecise":[53],"scoring":[54,63,77,113,128,138,234,276,314,380],"algorithms.":[55,222,254],"It":[56],"has":[57,130,397],"been":[58],"demonstrated":[59],"that":[60,93,110,193],"combining":[61,111,249],"multiple":[62,112],"functions":[64,114,129,139,277],"(consensus":[65],"scoring)":[66],"improves":[67,115],"enrichment":[69,117],"positives.":[72],"Previous":[73],"efforts":[74],"at":[75,200,272,394],"consensus":[76],"have":[78,86],"largely":[79],"focused":[80],"on":[81,321],"empirical":[82],"results,":[83],"but":[84,414],"they":[85],"yet":[87],"provide":[89,303],"theoretical":[91,170,308],"analysis":[92],"gives":[94],"insight":[95],"into":[96],"real":[97],"features":[98],"combinations":[100],"data":[102,155,177,250,311],"fusion":[103,156,178],"screening.":[106],"RESULTS:":[107],"We":[108,302],"demonstrate":[109],"only":[121],"if":[122,296],"(a)":[123],"each":[124],"individual":[127,137,233,275],"relatively":[131],"high":[132,289,293],"performance":[133,153,230,270],"(b)":[135,197],"are":[140,147,226,300,406,419],"distinctive.":[141],"Notably,":[142],"these":[143],"two":[144,219,274,317],"prediction":[145],"variables":[146],"previously":[148],"established":[149,192],"criteria":[150],"approaches":[157,179],"using":[158,310],"either":[159],"rank":[160,212],"or":[161,408],"score":[162,214],"combinations.":[163,363],"This":[164,255,390],"work,":[165],"thus,":[166,258],"establishes":[167,237],"potential":[169],"basis":[171],"probable":[174],"success":[175,247],"improve":[181],"yields":[182],"silico":[185],"experiments.":[187],"Furthermore,":[188],"it":[189],"similarly":[191],"second":[195,239],"criterion":[196,281],"can,":[198],"least":[201,273],"some":[202],"cases,":[203],"be":[204,284,411],"functionally":[205],"defined":[206,241],"as":[207,279,286,355,357],"area":[209],"between":[210],"versus":[213],"plots":[215,225],"generated":[216],"by":[217],"(or":[220],"more)":[221],"Because":[223],"rank-score":[224],"independent":[227],"function,":[235],"this":[236,307],"theoretically":[240],"approach":[242,256,309,391],"determining":[244],"from":[251,312],"different":[252,345],"predictive":[253],"is,":[257],"useful":[259],"practical":[261,398],"settings":[262],"process":[267],"when":[268],"(such":[278],"a)":[282],"can":[283],"estimated":[285],"having":[287,292],"likelihood":[290],"performance,":[294],"even":[295],"no":[297],"training":[298,417],"sets":[299,418],"available.":[301],"initial":[304],"validation":[305],"five":[313],"systems":[315],"with":[316],"evolutionary":[318],"docking":[319],"algorithms":[320],"four":[322],"targets,":[323],"thymidine":[324],"kinase,":[325],"human":[326],"dihydrofolate":[327],"reductase,":[328],"estrogen":[330],"receptors":[331],"antagonists":[333],"agonists.":[335],"Our":[336],"procedure":[337],"computationally":[339],"efficient,":[340],"able":[341],"adapt":[343],"situations,":[346],"scalable":[348],"large":[351],"number":[352,361],"well":[356],"greater":[360],"Results":[364],"experiment":[367],"show":[368],"fairly":[370],"significant":[371],"improvement":[372],"(vs":[373],"single":[374],"algorithms)":[375],"several":[377],"measures":[378],"quality,":[381],"specifically":[382],"\"goodness-of-hit\"":[383],"scores,":[384],"false":[385],"positive":[386],"rates,":[387],"\"enrichment\".":[389],"(available":[392],"online":[393],"http://gemdock.life.":[395],"nctu.edu.tw/dock/download.php)":[396],"utility":[399],"cases":[401],"where":[402,415],"basic":[404],"tools":[405],"known":[407],"believed":[409],"generally":[412],"applicable,":[413],"specific":[416],"absent.":[420]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":10},{"year":2021,"cited_by_count":13},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":11},{"year":2018,"cited_by_count":13},{"year":2017,"cited_by_count":9},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":11},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":17},{"year":2012,"cited_by_count":22}],"updated_date":"2026-06-17T06:14:20.161405","created_date":"2025-10-10T00:00:00"}