{"id":"https://openalex.org/W2122548895","doi":"https://doi.org/10.1186/1756-0381-6-7","title":"Optimization and visualization of the edge weights in optimal assignment methods for virtual screening","display_name":"Optimization and visualization of the edge weights in optimal assignment methods for virtual screening","publication_year":2013,"publication_date":"2013-03-26","ids":{"openalex":"https://openalex.org/W2122548895","doi":"https://doi.org/10.1186/1756-0381-6-7","mag":"2122548895","pmid":"https://pubmed.ncbi.nlm.nih.gov/23531368"},"language":"en","primary_location":{"id":"doi:10.1186/1756-0381-6-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1756-0381-6-7","pdf_url":"https://biodatamining.biomedcentral.com/counter/pdf/10.1186/1756-0381-6-7","source":{"id":"https://openalex.org/S84409260","display_name":"BioData Mining","issn_l":"1756-0381","issn":["1756-0381"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BioData Mining","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://biodatamining.biomedcentral.com/counter/pdf/10.1186/1756-0381-6-7","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5071201024","display_name":"Lars Rosenbaum","orcid":null},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]},{"id":"https://openalex.org/I4210133934","display_name":"Bernstein Center for Computational Neuroscience T\u00fcbingen","ror":"https://ror.org/03kfnwp54","country_code":"DE","type":"government","lineage":["https://openalex.org/I4210092532","https://openalex.org/I4210133934"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Lars Rosenbaum","raw_affiliation_strings":["University of T\u00fcbingen, Center for Bioinformatics (ZBIT), Sand 1, 72076 T\u00fcbingen, Germany. lars.rosenbaum@uni-tuebingen.de","University of T\u00fcbingen, Center for Bioinformatics (ZBIT), T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"University of T\u00fcbingen, Center for Bioinformatics (ZBIT), Sand 1, 72076 T\u00fcbingen, Germany. lars.rosenbaum@uni-tuebingen.de","institution_ids":[]},{"raw_affiliation_string":"University of T\u00fcbingen, Center for Bioinformatics (ZBIT), T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I4210133934","https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066354297","display_name":"Andreas Jahn","orcid":"https://orcid.org/0000-0003-0207-0224"},"institutions":[{"id":"https://openalex.org/I4210133934","display_name":"Bernstein Center for Computational Neuroscience T\u00fcbingen","ror":"https://ror.org/03kfnwp54","country_code":"DE","type":"government","lineage":["https://openalex.org/I4210092532","https://openalex.org/I4210133934"]},{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Jahn","raw_affiliation_strings":["University of Tbingen, Center for Bioinformatics (ZBIT), Sand 1, 72076 Tbingen, Germany","University of T\u00fcbingen, Center for Bioinformatics (ZBIT), T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"University of Tbingen, Center for Bioinformatics (ZBIT), Sand 1, 72076 Tbingen, Germany","institution_ids":["https://openalex.org/I4210133934"]},{"raw_affiliation_string":"University of T\u00fcbingen, Center for Bioinformatics (ZBIT), T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I4210133934","https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088021958","display_name":"Alexander D\u00f6rr","orcid":null},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]},{"id":"https://openalex.org/I4210133934","display_name":"Bernstein Center for Computational Neuroscience T\u00fcbingen","ror":"https://ror.org/03kfnwp54","country_code":"DE","type":"government","lineage":["https://openalex.org/I4210092532","https://openalex.org/I4210133934"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alexander D\u00f6rr","raw_affiliation_strings":["University of T\u00fcbingen, Center for Bioinformatics (ZBIT), T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"University of T\u00fcbingen, Center for Bioinformatics (ZBIT), T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I4210133934","https://openalex.org/I8087733"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004958444","display_name":"Andreas Zell","orcid":"https://orcid.org/0000-0003-3299-2211"},"institutions":[{"id":"https://openalex.org/I4210162648","display_name":"Shanghai Center For Bioinformation Technology","ror":"https://ror.org/04nyf1f54","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210162648"]},{"id":"https://openalex.org/I4210133934","display_name":"Bernstein Center for Computational Neuroscience T\u00fcbingen","ror":"https://ror.org/03kfnwp54","country_code":"DE","type":"government","lineage":["https://openalex.org/I4210092532","https://openalex.org/I4210133934"]}],"countries":["CN","DE"],"is_corresponding":false,"raw_author_name":"Andreas Zell","raw_affiliation_strings":["University of Tbingen, Center for Bioinformatics (ZBIT), Sand 1, 72076 Tbingen, Germany","Center for Bioinformatics (ZBIT)"],"affiliations":[{"raw_affiliation_string":"University of Tbingen, Center for Bioinformatics (ZBIT), Sand 1, 72076 Tbingen, Germany","institution_ids":["https://openalex.org/I4210133934"]},{"raw_affiliation_string":"Center for Bioinformatics (ZBIT)","institution_ids":["https://openalex.org/I4210162648"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5071201024"],"corresponding_institution_ids":["https://openalex.org/I4210133934","https://openalex.org/I8087733"],"apc_list":{"value":1690,"currency":"GBP","value_usd":2072},"apc_paid":{"value":1690,"currency":"GBP","value_usd":2072},"fwci":0.0,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.1458129,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"6","issue":"1","first_page":"7","last_page":"7"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9839000105857849,"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/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.9769999980926514,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7680048942565918},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7085407972335815},{"id":"https://openalex.org/keywords/enhanced-data-rates-for-gsm-evolution","display_name":"Enhanced Data Rates for GSM Evolution","score":0.5977362990379333},{"id":"https://openalex.org/keywords/visualization","display_name":"Visualization","score":0.5602453947067261},{"id":"https://openalex.org/keywords/weighting","display_name":"Weighting","score":0.5373851656913757},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.526013970375061},{"id":"https://openalex.org/keywords/assignment-problem","display_name":"Assignment problem","score":0.49981689453125},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4438096880912781},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.4338313043117523},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.36756864190101624},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3381168246269226},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.29542461037635803},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.22449085116386414},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.19281139969825745},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.19131115078926086},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17173486948013306},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.1258053481578827}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7680048942565918},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7085407972335815},{"id":"https://openalex.org/C162307627","wikidata":"https://www.wikidata.org/wiki/Q204833","display_name":"Enhanced Data Rates for GSM Evolution","level":2,"score":0.5977362990379333},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.5602453947067261},{"id":"https://openalex.org/C183115368","wikidata":"https://www.wikidata.org/wiki/Q856577","display_name":"Weighting","level":2,"score":0.5373851656913757},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.526013970375061},{"id":"https://openalex.org/C85044808","wikidata":"https://www.wikidata.org/wiki/Q620614","display_name":"Assignment problem","level":2,"score":0.49981689453125},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4438096880912781},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4338313043117523},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.36756864190101624},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3381168246269226},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.29542461037635803},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.22449085116386414},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.19281139969825745},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.19131115078926086},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17173486948013306},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.1258053481578827},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C126838900","wikidata":"https://www.wikidata.org/wiki/Q77604","display_name":"Radiology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/1756-0381-6-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1756-0381-6-7","pdf_url":"https://biodatamining.biomedcentral.com/counter/pdf/10.1186/1756-0381-6-7","source":{"id":"https://openalex.org/S84409260","display_name":"BioData Mining","issn_l":"1756-0381","issn":["1756-0381"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BioData Mining","raw_type":"journal-article"},{"id":"pmid:23531368","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23531368","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":"BioData mining","raw_type":null},{"id":"pmh:oai:europepmc.org:2644388","is_oa":true,"landing_page_url":"http://europepmc.org/articles/PMC3639874","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3639874","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3639874","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"BioData Min","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1756-0381-6-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1756-0381-6-7","pdf_url":"https://biodatamining.biomedcentral.com/counter/pdf/10.1186/1756-0381-6-7","source":{"id":"https://openalex.org/S84409260","display_name":"BioData Mining","issn_l":"1756-0381","issn":["1756-0381"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BioData Mining","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.550000011920929,"id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G4838704522","display_name":null,"funder_award_id":"in part","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G8411957293","display_name":"Verbundprojekt: Kompetenznetz Diabetes: Projekt Biomarker: Teilprojekte Z und 4. TP Z: Zentrale Koordinierung der netzeigenen und \u00fcbergreifenden Metabolomics-Plattform und Bio-Bankproben; TP 4: Biomarker-Identifizierung aus massenspektrometrischen Daten mittels maschineller Lernverfahren und Bioinformatik","funder_award_id":"01GI0803","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"}],"funders":[{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2122548895.pdf","grobid_xml":"https://content.openalex.org/works/W2122548895.grobid-xml"},"referenced_works_count":57,"referenced_works":["https://openalex.org/W24679175","https://openalex.org/W1535127930","https://openalex.org/W1576660662","https://openalex.org/W1595159159","https://openalex.org/W1605961137","https://openalex.org/W1708394971","https://openalex.org/W1970208561","https://openalex.org/W1970651561","https://openalex.org/W1975293246","https://openalex.org/W1976811972","https://openalex.org/W1986240377","https://openalex.org/W1988037271","https://openalex.org/W1988807132","https://openalex.org/W1988909822","https://openalex.org/W2001816314","https://openalex.org/W2002391152","https://openalex.org/W2003363871","https://openalex.org/W2005400704","https://openalex.org/W2015080758","https://openalex.org/W2015907087","https://openalex.org/W2020094448","https://openalex.org/W2023458593","https://openalex.org/W2025135899","https://openalex.org/W2036762380","https://openalex.org/W2042110087","https://openalex.org/W2043212464","https://openalex.org/W2044069680","https://openalex.org/W2044834685","https://openalex.org/W2049961577","https://openalex.org/W2056881083","https://openalex.org/W2058433776","https://openalex.org/W2058820833","https://openalex.org/W2061237926","https://openalex.org/W2074978477","https://openalex.org/W2078610439","https://openalex.org/W2081266727","https://openalex.org/W2081301924","https://openalex.org/W2081322171","https://openalex.org/W2088549916","https://openalex.org/W2089589794","https://openalex.org/W2098818780","https://openalex.org/W2104345002","https://openalex.org/W2112036188","https://openalex.org/W2125253492","https://openalex.org/W2125311421","https://openalex.org/W2127760066","https://openalex.org/W2136507529","https://openalex.org/W2142907906","https://openalex.org/W2151554678","https://openalex.org/W2152195021","https://openalex.org/W2162012556","https://openalex.org/W2169245194","https://openalex.org/W2222512263","https://openalex.org/W2297395784","https://openalex.org/W2402846924","https://openalex.org/W2616627863","https://openalex.org/W4298110920"],"related_works":["https://openalex.org/W2180954594","https://openalex.org/W2052835778","https://openalex.org/W2049003611","https://openalex.org/W2127804977","https://openalex.org/W2108418243","https://openalex.org/W164103134","https://openalex.org/W2787352659","https://openalex.org/W4206560911","https://openalex.org/W1970611213","https://openalex.org/W1707372784"],"abstract_inverted_index":{"The":[0,19,51],"optimization":[1],"of":[2,38,60,64],"the":[3,30,61,65],"edge":[4],"weights":[5],"in":[6,47],"optimal":[7,31],"assignment":[8,32],"methods":[9],"is":[10],"a":[11,36,57],"valuable":[12,46],"approach":[13,20],"for":[14],"ligand-based":[15],"virtual":[16],"screening":[17],"experiments.":[18],"can":[21],"be":[22,45],"applied":[23],"to":[24,44,55],"any":[25],"similarity":[26,39],"function":[27],"that":[28,41],"employs":[29],"method,":[33],"which":[34],"includes":[35],"variety":[37],"measures":[40],"have":[42],"proven":[43],"various":[48],"cheminformatic":[49],"tasks.":[50],"proposed":[52],"visualization":[53],"helps":[54],"get":[56],"better":[58],"understanding":[59],"binding":[62],"mode":[63],"analyzed":[66],"query":[67],"molecule.":[68]},"counts_by_year":[{"year":2017,"cited_by_count":1}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}
