{"id":"https://openalex.org/W2066788877","doi":"https://doi.org/10.1021/ci200260t","title":"Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library","display_name":"Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library","publication_year":2011,"publication_date":"2011-10-06","ids":{"openalex":"https://openalex.org/W2066788877","doi":"https://doi.org/10.1021/ci200260t","mag":"2066788877","pmid":"https://pubmed.ncbi.nlm.nih.gov/21978256"},"language":"en","primary_location":{"id":"doi:10.1021/ci200260t","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci200260t","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci200260t","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","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":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/ci200260t","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5016688442","display_name":"N. Yi Mok","orcid":null},"institutions":[{"id":"https://openalex.org/I177639307","display_name":"University of Dundee","ror":"https://ror.org/03h2bxq36","country_code":"GB","type":"education","lineage":["https://openalex.org/I177639307"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"N. Yi Mok","raw_affiliation_strings":["Drug Discovery Unit, College of Life Sciences, Sir James Black Centre, University of Dundee, Dundee DD1 5EH, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery Unit, College of Life Sciences, Sir James Black Centre, University of Dundee, Dundee DD1 5EH, U.K","institution_ids":["https://openalex.org/I177639307"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5036784729","display_name":"Ruth Brenk","orcid":"https://orcid.org/0000-0002-6204-5488"},"institutions":[{"id":"https://openalex.org/I177639307","display_name":"University of Dundee","ror":"https://ror.org/03h2bxq36","country_code":"GB","type":"education","lineage":["https://openalex.org/I177639307"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Ruth Brenk","raw_affiliation_strings":["Drug Discovery Unit, College of Life Sciences, Sir James Black Centre, University of Dundee, Dundee DD1 5EH, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery Unit, College of Life Sciences, Sir James Black Centre, University of Dundee, Dundee DD1 5EH, U.K","institution_ids":["https://openalex.org/I177639307"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5036784729"],"corresponding_institution_ids":["https://openalex.org/I177639307"],"apc_list":null,"apc_paid":null,"fwci":5.4244,"has_fulltext":false,"cited_by_count":47,"citation_normalized_percentile":{"value":0.96180267,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"51","issue":"10","first_page":"2449","last_page":"2454"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9937999844551086,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9876999855041504,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chembl","display_name":"chEMBL","score":0.9839329719543457},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.7678558230400085},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.7377927899360657},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.691338837146759},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.559571385383606},{"id":"https://openalex.org/keywords/channel","display_name":"Channel (broadcasting)","score":0.4196017384529114},{"id":"https://openalex.org/keywords/phenotypic-screening","display_name":"Phenotypic screening","score":0.4136182367801666},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.3632195293903351},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3517456650733948},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.33800843358039856},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.31995850801467896},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2827807068824768},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1535458266735077},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12879666686058044},{"id":"https://openalex.org/keywords/phenotype","display_name":"Phenotype","score":0.06988289952278137}],"concepts":[{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.9839329719543457},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.7678558230400085},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7377927899360657},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.691338837146759},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.559571385383606},{"id":"https://openalex.org/C127162648","wikidata":"https://www.wikidata.org/wiki/Q16858953","display_name":"Channel (broadcasting)","level":2,"score":0.4196017384529114},{"id":"https://openalex.org/C6555983","wikidata":"https://www.wikidata.org/wiki/Q7181398","display_name":"Phenotypic screening","level":4,"score":0.4136182367801666},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.3632195293903351},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3517456650733948},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.33800843358039856},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.31995850801467896},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2827807068824768},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1535458266735077},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12879666686058044},{"id":"https://openalex.org/C127716648","wikidata":"https://www.wikidata.org/wiki/Q104053","display_name":"Phenotype","level":3,"score":0.06988289952278137},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","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":"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":"D007473","descriptor_name":"Ion Channels","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D007473","descriptor_name":"Ion Channels","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D007473","descriptor_name":"Ion Channels","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"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},{"descriptor_ui":"D016247","descriptor_name":"Information Storage and Retrieval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016247","descriptor_name":"Information Storage and Retrieval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016247","descriptor_name":"Information Storage and Retrieval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci200260t","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci200260t","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci200260t","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:21978256","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21978256","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:discovery.dundee.ac.uk:openaire_cris_publications/de90a0d7-da8d-4ea5-af7e-2ffec9dcea0b","is_oa":false,"landing_page_url":"https://discovery.dundee.ac.uk/en/publications/de90a0d7-da8d-4ea5-af7e-2ffec9dcea0b","pdf_url":null,"source":{"id":"https://openalex.org/S4306400523","display_name":"Discovery Research Portal (University of Dundee)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I177639307","host_organization_name":"University of Dundee","host_organization_lineage":["https://openalex.org/I177639307"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Mok, N Y & Brenk, R 2011, 'Mining the ChEMBL Database : An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library', Journal of Chemical Information and Modeling, vol. 51, no. 10, pp. 2449-2454. https://doi.org/10.1021/ci200260t","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:europepmc.org:2201403","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3200031","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/ci200260t","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci200260t","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci200260t","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4257852179","display_name":null,"funder_award_id":"WT083481","funder_id":"https://openalex.org/F4320311904","funder_display_name":"Wellcome Trust"},{"id":"https://openalex.org/G8417401821","display_name":null,"funder_award_id":"WT077705","funder_id":"https://openalex.org/F4320311904","funder_display_name":"Wellcome Trust"}],"funders":[{"id":"https://openalex.org/F4320311904","display_name":"Wellcome Trust","ror":"https://ror.org/029chgv08"},{"id":"https://openalex.org/F4320328261","display_name":"Drugs for Neglected Diseases initiative","ror":null}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2066788877.pdf"},"referenced_works_count":18,"referenced_works":["https://openalex.org/W1891868372","https://openalex.org/W1966875239","https://openalex.org/W1988037271","https://openalex.org/W1999572972","https://openalex.org/W2016836376","https://openalex.org/W2021704663","https://openalex.org/W2029152175","https://openalex.org/W2046588282","https://openalex.org/W2052190024","https://openalex.org/W2098917806","https://openalex.org/W2099536767","https://openalex.org/W2113364934","https://openalex.org/W2127287358","https://openalex.org/W2135732933","https://openalex.org/W2167960276","https://openalex.org/W2171050555","https://openalex.org/W2171335055","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2780675302","https://openalex.org/W4294024451","https://openalex.org/W4207063555","https://openalex.org/W2803206732","https://openalex.org/W2585302987","https://openalex.org/W4362464865","https://openalex.org/W4200070360","https://openalex.org/W2098840560","https://openalex.org/W4302604134","https://openalex.org/W2072444571"],"abstract_inverted_index":{"The":[0,13,52],"ChEMBL":[1],"database":[2],"was":[3],"mined":[4],"to":[5,41,57],"efficiently":[6],"assemble":[7],"an":[8],"ion":[9,25,38],"channel-focused":[10],"screening":[11,31,50,62],"library.":[12],"compiled":[14],"library":[15,32],"consists":[16],"of":[17,44,60],"3241":[18],"compounds":[19],"representing":[20],"123":[21],"templates":[22],"across":[23],"nine":[24],"channel":[26,39],"categories.":[27],"Compounds":[28],"in":[29],"the":[30,58],"are":[33],"annotated":[34],"with":[35,69],"their":[36],"respective":[37],"category":[40],"facilitate":[42],"back-tracing":[43],"prospective":[45],"molecular":[46],"targets":[47],"from":[48],"phenotypic":[49],"results.":[51],"established":[53],"workflow":[54],"is":[55],"adaptable":[56],"construction":[59],"focused":[61],"libraries":[63],"for":[64],"other":[65],"therapeutic":[66],"target":[67],"classes":[68],"diverse":[70],"recognition":[71],"motifs.":[72]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":3}],"updated_date":"2026-07-02T09:51:11.867554","created_date":"2025-10-10T00:00:00"}
