{"id":"https://openalex.org/W2167217849","doi":"https://doi.org/10.1021/ci100237q","title":"A Searchable Map of PubChem","display_name":"A Searchable Map of PubChem","publication_year":2010,"publication_date":"2010-10-14","ids":{"openalex":"https://openalex.org/W2167217849","doi":"https://doi.org/10.1021/ci100237q","mag":"2167217849","pmid":"https://pubmed.ncbi.nlm.nih.gov/20945869"},"language":"en","primary_location":{"id":"doi:10.1021/ci100237q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100237q","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/A5029204349","display_name":"Ruud van Deursen","orcid":"https://orcid.org/0000-0002-8124-7325"},"institutions":[{"id":"https://openalex.org/I118564535","display_name":"University of Bern","ror":"https://ror.org/02k7v4d05","country_code":"CH","type":"education","lineage":["https://openalex.org/I118564535"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Ruud van Deursen","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland","institution_ids":["https://openalex.org/I118564535"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089185367","display_name":"Lorenz C. Blum","orcid":null},"institutions":[{"id":"https://openalex.org/I118564535","display_name":"University of Bern","ror":"https://ror.org/02k7v4d05","country_code":"CH","type":"education","lineage":["https://openalex.org/I118564535"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Lorenz C. Blum","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland","institution_ids":["https://openalex.org/I118564535"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040848839","display_name":"Jean\u2010Louis Reymond","orcid":"https://orcid.org/0000-0003-2724-2942"},"institutions":[{"id":"https://openalex.org/I118564535","display_name":"University of Bern","ror":"https://ror.org/02k7v4d05","country_code":"CH","type":"education","lineage":["https://openalex.org/I118564535"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Jean-Louis Reymond","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland","institution_ids":["https://openalex.org/I118564535"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5040848839"],"corresponding_institution_ids":["https://openalex.org/I118564535"],"apc_list":null,"apc_paid":null,"fwci":6.1842,"has_fulltext":false,"cited_by_count":59,"citation_normalized_percentile":{"value":0.96824047,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"50","issue":"11","first_page":"1924","last_page":"1934"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.989300012588501,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9868999719619751,"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/pubchem","display_name":"PubChem","score":0.9848102331161499},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5957661271095276},{"id":"https://openalex.org/keywords/principal-component-analysis","display_name":"Principal component analysis","score":0.5657193660736084},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.518328070640564},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.46577900648117065},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4614933729171753},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.41410499811172485},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.36483967304229736},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3276338577270508},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3129127025604248},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.20999905467033386},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.20255917310714722},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.125930517911911},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.10559731721878052}],"concepts":[{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.9848102331161499},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5957661271095276},{"id":"https://openalex.org/C27438332","wikidata":"https://www.wikidata.org/wiki/Q2873","display_name":"Principal component analysis","level":2,"score":0.5657193660736084},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.518328070640564},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.46577900648117065},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4614933729171753},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.41410499811172485},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.36483967304229736},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3276338577270508},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3129127025604248},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.20999905467033386},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.20255917310714722},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.125930517911911},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.10559731721878052},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":"Q000145","qualifier_name":"classification","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":3,"locations":[{"id":"doi:10.1021/ci100237q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100237q","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:20945869","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20945869","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:10.1.1.467.182","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.467.182","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.reymond.dcb.unibe.ch/publications/171.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320326458","display_name":"Office F\u00e9d\u00e9ral de l'Education et de la Science","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W1972773608","https://openalex.org/W1990451437","https://openalex.org/W1990555250","https://openalex.org/W1996100382","https://openalex.org/W1998723350","https://openalex.org/W1999408490","https://openalex.org/W2023284292","https://openalex.org/W2025948031","https://openalex.org/W2027065525","https://openalex.org/W2028326521","https://openalex.org/W2031372687","https://openalex.org/W2038617772","https://openalex.org/W2041268285","https://openalex.org/W2042775159","https://openalex.org/W2056881083","https://openalex.org/W2057330747","https://openalex.org/W2075186867","https://openalex.org/W2076459491","https://openalex.org/W2077583250","https://openalex.org/W2079412336","https://openalex.org/W2096729078","https://openalex.org/W2096864392","https://openalex.org/W2111023376","https://openalex.org/W2126299320","https://openalex.org/W2127553917","https://openalex.org/W2127760066","https://openalex.org/W2135732933","https://openalex.org/W2153693853","https://openalex.org/W2161782568","https://openalex.org/W2170868211","https://openalex.org/W2171625973","https://openalex.org/W2176516200","https://openalex.org/W2179066627","https://openalex.org/W2206840988","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2460225311","https://openalex.org/W1964976889","https://openalex.org/W4211227887","https://openalex.org/W2132834943","https://openalex.org/W3012362343","https://openalex.org/W3018299999","https://openalex.org/W3009346573","https://openalex.org/W3018504856","https://openalex.org/W2079781933","https://openalex.org/W3011653581"],"abstract_inverted_index":{"The":[0,96],"database":[1],"PubChem":[2,40,86,137],"was":[3],"classified":[4],"using":[5],"42":[6],"integer":[7],"value":[8],"descriptors":[9],"of":[10,33,85,92,112,124,136],"molecular":[11,15,63],"structure,":[12],"here":[13],"called":[14],"quantum":[16],"numbers":[17],"(MQNs),":[18],"which":[19,102],"count":[20],"atoms":[21],"and":[22,27,65,76,114],"bond":[23],"types,":[24],"polar":[25],"groups,":[26],"topological":[28],"features.":[29],"Principal":[30],"component":[31,58],"analysis":[32],"the":[34,49,55,66,93,108,122,127],"MQN":[35],"data":[36,129],"set":[37,130],"shows":[38],"that":[39],"compounds":[41],"occupy":[42],"a":[43,99],"partially":[44],"filled":[45],"elliptical":[46],"cone":[47],"in":[48],"(PC1,PC2,PC3)":[50],"space":[51],"whose":[52],"axis":[53],"is":[54,87,143],"first":[56],"principal":[57],"PC1":[59],"(65%":[60],"variability)":[61],"representing":[62,73,80],"size,":[64],"ellipse":[67],"axes":[68],"are":[69],"PC2":[70],"(18%":[71],"variability,":[72,79],"structural":[74],"flexibility)":[75],"PC3":[77],"(7%":[78],"polarity).":[81],"A":[82],"visual":[83],"overview":[84],"provided":[88],"by":[89],"color-coded":[90],"representations":[91],"(PC2,PC3)":[94],"plane.":[95],"MQNs":[97],"form":[98],"scalar":[100],"fingerprint":[101],"can":[103],"be":[104],"used":[105],"to":[106],"measure":[107],"similarity":[109],"between":[110],"pairs":[111],"molecules":[113],"enable":[115],"ligand-based":[116],"virtual":[117],"screening,":[118],"as":[119],"illustrated":[120],"for":[121],"enrichment":[123],"bioactives":[125],"from":[126,131],"DUD":[128],"PubChem.":[132],"An":[133],"MQN-annotated":[134],"version":[135],"with":[138],"an":[139],"MQN-similarity":[140],"search":[141],"tool":[142],"available":[144],"at":[145],"www.gdb.unibe.ch":[146],".":[147]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":4},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":6}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}