{"id":"https://openalex.org/W2030087063","doi":"https://doi.org/10.1021/ci100090p","title":"Ligand-Based Virtual Screening Using Bayesian Networks","display_name":"Ligand-Based Virtual Screening Using Bayesian Networks","publication_year":2010,"publication_date":"2010-05-26","ids":{"openalex":"https://openalex.org/W2030087063","doi":"https://doi.org/10.1021/ci100090p","mag":"2030087063","pmid":"https://pubmed.ncbi.nlm.nih.gov/20504032"},"language":"en","primary_location":{"id":"doi:10.1021/ci100090p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100090p","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/A5011865103","display_name":"Ammar Abdo","orcid":"https://orcid.org/0000-0003-4569-2744"},"institutions":[{"id":"https://openalex.org/I4576418","display_name":"University of Technology Malaysia","ror":"https://ror.org/026w31v75","country_code":"MY","type":"education","lineage":["https://openalex.org/I4576418"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB","MY"],"is_corresponding":true,"raw_author_name":"Ammar Abdo","raw_affiliation_strings":["Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K"],"affiliations":[{"raw_affiliation_string":"Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K","institution_ids":["https://openalex.org/I4576418","https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020099630","display_name":"Beining Chen","orcid":"https://orcid.org/0000-0003-4771-218X"},"institutions":[{"id":"https://openalex.org/I4576418","display_name":"University of Technology Malaysia","ror":"https://ror.org/026w31v75","country_code":"MY","type":"education","lineage":["https://openalex.org/I4576418"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB","MY"],"is_corresponding":false,"raw_author_name":"Beining Chen","raw_affiliation_strings":["Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K"],"affiliations":[{"raw_affiliation_string":"Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K","institution_ids":["https://openalex.org/I4576418","https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048502650","display_name":"Christoph Mueller","orcid":"https://orcid.org/0000-0001-9816-1686"},"institutions":[{"id":"https://openalex.org/I4576418","display_name":"University of Technology Malaysia","ror":"https://ror.org/026w31v75","country_code":"MY","type":"education","lineage":["https://openalex.org/I4576418"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB","MY"],"is_corresponding":false,"raw_author_name":"Christoph Mueller","raw_affiliation_strings":["Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K"],"affiliations":[{"raw_affiliation_string":"Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K","institution_ids":["https://openalex.org/I4576418","https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012641332","display_name":"Naomie Salim","orcid":"https://orcid.org/0000-0001-8509-3055"},"institutions":[{"id":"https://openalex.org/I4576418","display_name":"University of Technology Malaysia","ror":"https://ror.org/026w31v75","country_code":"MY","type":"education","lineage":["https://openalex.org/I4576418"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB","MY"],"is_corresponding":false,"raw_author_name":"Naomie Salim","raw_affiliation_strings":["Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K"],"affiliations":[{"raw_affiliation_string":"Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K","institution_ids":["https://openalex.org/I4576418","https://openalex.org/I91136226"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102885255","display_name":"Peter Willett","orcid":"https://orcid.org/0000-0003-4591-7173"},"institutions":[{"id":"https://openalex.org/I4576418","display_name":"University of Technology Malaysia","ror":"https://ror.org/026w31v75","country_code":"MY","type":"education","lineage":["https://openalex.org/I4576418"]},{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB","MY"],"is_corresponding":false,"raw_author_name":"Peter Willett","raw_affiliation_strings":["Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K"],"affiliations":[{"raw_affiliation_string":"Faculty of Computer Science and Information Systems, Universiti Teknologi Malaysia, 81310, Skudai, Malaysia, Krebs Institute for Biomolecular Research, and Departments of Chemistry, Information Studies, University of Sheffield, Sheffield S10 2TN, U.K","institution_ids":["https://openalex.org/I4576418","https://openalex.org/I91136226"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5011865103"],"corresponding_institution_ids":["https://openalex.org/I4576418","https://openalex.org/I91136226"],"apc_list":null,"apc_paid":null,"fwci":9.9075,"has_fulltext":false,"cited_by_count":75,"citation_normalized_percentile":{"value":0.98573488,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"50","issue":"6","first_page":"1012","last_page":"1020"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9891999959945679,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9509999752044678,"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":0.8660892248153687},{"id":"https://openalex.org/keywords/bin","display_name":"Bin","score":0.7739471197128296},{"id":"https://openalex.org/keywords/bayesian-network","display_name":"Bayesian network","score":0.7399811744689941},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6583852767944336},{"id":"https://openalex.org/keywords/bayesian-probability","display_name":"Bayesian probability","score":0.5860859155654907},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5765228867530823},{"id":"https://openalex.org/keywords/inference","display_name":"Inference","score":0.5538705587387085},{"id":"https://openalex.org/keywords/bayesian-inference","display_name":"Bayesian inference","score":0.47920092940330505},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4745258390903473},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.44643038511276245},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3910859227180481},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.2346763014793396},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1390782594680786},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.06939208507537842},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.0667915940284729}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8660892248153687},{"id":"https://openalex.org/C156273044","wikidata":"https://www.wikidata.org/wiki/Q4913766","display_name":"Bin","level":2,"score":0.7739471197128296},{"id":"https://openalex.org/C33724603","wikidata":"https://www.wikidata.org/wiki/Q812540","display_name":"Bayesian network","level":2,"score":0.7399811744689941},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6583852767944336},{"id":"https://openalex.org/C107673813","wikidata":"https://www.wikidata.org/wiki/Q812534","display_name":"Bayesian probability","level":2,"score":0.5860859155654907},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5765228867530823},{"id":"https://openalex.org/C2776214188","wikidata":"https://www.wikidata.org/wiki/Q408386","display_name":"Inference","level":2,"score":0.5538705587387085},{"id":"https://openalex.org/C160234255","wikidata":"https://www.wikidata.org/wiki/Q812535","display_name":"Bayesian inference","level":3,"score":0.47920092940330505},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4745258390903473},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44643038511276245},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3910859227180481},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2346763014793396},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1390782594680786},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.06939208507537842},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.0667915940284729},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci100090p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100090p","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:20504032","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20504032","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:eprints.whiterose.ac.uk:43055","is_oa":false,"landing_page_url":"http://eprints.whiterose.ac.uk/43055/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400854","display_name":"White Rose Research Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1756790272","display_name":null,"funder_award_id":"BB/E014119/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1964513093","https://openalex.org/W1972976101","https://openalex.org/W1993492933","https://openalex.org/W2002664886","https://openalex.org/W2044746110","https://openalex.org/W2050749899","https://openalex.org/W2052943632","https://openalex.org/W2058190282","https://openalex.org/W2071200203","https://openalex.org/W2078875869","https://openalex.org/W2087302012","https://openalex.org/W2096729078","https://openalex.org/W2115181259","https://openalex.org/W2116443323","https://openalex.org/W2119625582","https://openalex.org/W2125253492","https://openalex.org/W2143456020","https://openalex.org/W2158024647","https://openalex.org/W2320034101","https://openalex.org/W2492427238","https://openalex.org/W2949504121","https://openalex.org/W3083116277","https://openalex.org/W4244833938"],"related_works":["https://openalex.org/W1919985504","https://openalex.org/W2407375987","https://openalex.org/W2950975704","https://openalex.org/W3049691116","https://openalex.org/W2010643158","https://openalex.org/W2505726097","https://openalex.org/W2106867672","https://openalex.org/W4310268968","https://openalex.org/W3081214562","https://openalex.org/W2753713401"],"abstract_inverted_index":{"A":[0],"Bayesian":[1,59],"inference":[2],"network":[3,55,61],"(BIN)":[4],"provides":[5],"an":[6,53],"interesting":[7],"alternative":[8,54],"to":[9,38,65,96,108],"existing":[10],"tools":[11],"for":[12],"similarity-based":[13],"virtual":[14,74],"screening.":[15],"The":[16],"BIN":[17,71,88],"is":[18,117],"particularly":[19],"effective":[20,93],"when":[21],"the":[22,70,78,87,101,120,123,128],"active":[23],"molecules":[24],"being":[25],"sought":[26],"have":[27],"a":[28,58,112],"high":[29],"degree":[30],"of":[31,46,69,122,127,131],"structural":[32],"homogeneity":[33],"but":[34],"has":[35],"been":[36],"found":[37],"perform":[39],"less":[40],"well":[41],"with":[42,77],"structurally":[43],"heterogeneous":[44],"sets":[45,84],"actives.":[47],"In":[48],"this":[49,67],"paper,":[50],"we":[51],"introduce":[52],"model,":[56],"called":[57],"belief":[60],"(BBN),":[62],"that":[63,86,116],"seeks":[64],"overcome":[66],"limitation":[68],"approach.":[72],"Simulated":[73],"screening":[75,94],"experiments":[76],"MDDR,":[79],"WOMBAT":[80],"and":[81,89,126],"MUV":[82],"data":[83],"show":[85],"BBN":[90],"methods":[91],"allow":[92],"searches":[95],"be":[97],"carried":[98],"out.":[99],"However,":[100],"results":[102],"obtained":[103,110],"are":[104],"not":[105],"obviously":[106],"superior":[107],"those":[109],"using":[111],"much":[113],"simpler":[114],"approach":[115],"based":[118],"on":[119],"use":[121],"Tanimoto":[124],"coefficient":[125],"square":[129],"roots":[130],"fragment":[132],"occurrence":[133],"frequencies.":[134]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":14},{"year":2012,"cited_by_count":9}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
