{"id":"https://openalex.org/W3117153716","doi":"https://doi.org/10.1021/acs.jcim.0c00936","title":"Chemography: Searching for Hidden Treasures","display_name":"Chemography: Searching for Hidden Treasures","publication_year":2020,"publication_date":"2020-12-18","ids":{"openalex":"https://openalex.org/W3117153716","doi":"https://doi.org/10.1021/acs.jcim.0c00936","mag":"3117153716","pmid":"https://pubmed.ncbi.nlm.nih.gov/33334102"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00936","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00936","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":true,"oa_status":"green","oa_url":"https://univoak.eu/islandora/object/islandora%3A111890","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5077202043","display_name":"Yuliana Zabolotna","orcid":"https://orcid.org/0000-0001-9068-612X"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Yuliana Zabolotna","raw_affiliation_strings":["University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066364650","display_name":"Arkadii Lin","orcid":"https://orcid.org/0000-0002-9546-0012"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Arkadii Lin","raw_affiliation_strings":["University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031667486","display_name":"Dragos Horvath","orcid":"https://orcid.org/0000-0003-0173-5714"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Dragos Horvath","raw_affiliation_strings":["University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France"],"raw_orcid":"https://orcid.org/0000-0003-0173-5714","affiliations":[{"raw_affiliation_string":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014604100","display_name":"Gilles Marcou","orcid":"https://orcid.org/0000-0003-1676-6708"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Gilles Marcou","raw_affiliation_strings":["University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France"],"raw_orcid":"https://orcid.org/0000-0003-1676-6708","affiliations":[{"raw_affiliation_string":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051753602","display_name":"Dmitriy M. Volochnyuk","orcid":"https://orcid.org/0000-0001-6519-1467"},"institutions":[{"id":"https://openalex.org/I149851306","display_name":"National Academy of Sciences of Ukraine","ror":"https://ror.org/00je4t102","country_code":"UA","type":"government","lineage":["https://openalex.org/I149851306"]},{"id":"https://openalex.org/I4210138712","display_name":"Institute of Organic Chemistry","ror":"https://ror.org/03t5hbz89","country_code":"UA","type":"facility","lineage":["https://openalex.org/I149851306","https://openalex.org/I4210138712"]},{"id":"https://openalex.org/I5626980","display_name":"Enamine (Ukraine)","ror":"https://ror.org/02t6zky14","country_code":"UA","type":"company","lineage":["https://openalex.org/I5626980"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Dmitriy M. Volochnyuk","raw_affiliation_strings":["Enamine Ltd., Chervonotkatska Street 78, Kyiv 02094, Ukraine","Institute of Organic Chemistry National Academy of Sciences of Ukraine, Murmanska Street 5, Kyiv 02660, Ukraine"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Enamine Ltd., Chervonotkatska Street 78, Kyiv 02094, Ukraine","institution_ids":["https://openalex.org/I5626980"]},{"raw_affiliation_string":"Institute of Organic Chemistry National Academy of Sciences of Ukraine, Murmanska Street 5, Kyiv 02660, Ukraine","institution_ids":["https://openalex.org/I149851306","https://openalex.org/I4210138712"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France"],"raw_orcid":"https://orcid.org/0000-0003-1886-925X","affiliations":[{"raw_affiliation_string":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081 France","institution_ids":["https://openalex.org/I68947357"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5070041767"],"corresponding_institution_ids":["https://openalex.org/I68947357"],"apc_list":null,"apc_paid":null,"fwci":2.9129,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.92887658,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"61","issue":"1","first_page":"179","last_page":"188"},"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9988999962806702,"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"}},{"id":"https://openalex.org/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9911999702453613,"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/chembl","display_name":"chEMBL","score":0.9906419515609741},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.9129143357276917},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5505087375640869},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.49950575828552246},{"id":"https://openalex.org/keywords/structural-motif","display_name":"Structural motif","score":0.4683156907558441},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.4369155168533325},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3420525789260864},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.32181957364082336},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3126228451728821},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.28988125920295715},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23121529817581177},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.09177052974700928}],"concepts":[{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.9906419515609741},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.9129143357276917},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5505087375640869},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.49950575828552246},{"id":"https://openalex.org/C132677234","wikidata":"https://www.wikidata.org/wiki/Q3273544","display_name":"Structural motif","level":2,"score":0.4683156907558441},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.4369155168533325},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3420525789260864},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.32181957364082336},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3126228451728821},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.28988125920295715},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23121529817581177},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.09177052974700928},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.0c00936","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00936","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:33334102","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33334102","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:HAL:hal-03130908v1","is_oa":false,"landing_page_url":"https://hal.science/hal-03130908","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN: 1549-9596","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:HAL:hal-03375307v1","is_oa":false,"landing_page_url":"https://hal.science/hal-03375307","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2021, 61 (1), pp.179-188. ⟨10.1021/acs.jcim.0c00936⟩","raw_type":"Journal articles"},{"id":"pmh:oai:univoak.eu:islandora_111890","is_oa":true,"landing_page_url":"https://univoak.eu/islandora/object/islandora%3A111890","pdf_url":null,"source":{"id":"https://openalex.org/S4306402449","display_name":"univOAK (4 institutions : Universit\u00e9 de Strasbourg, Universit\u00e9 de Haute Alsace, INSA Strasbourg, Biblioth\u00e8que Nationale et Universitaire de Strasbourg)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210100283","host_organization_name":"Laboratoire des Sciences de l'Ing\u00e9nieur, de l'Informatique et de l'Imagerie","host_organization_lineage":["https://openalex.org/I4210100283"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"article"}],"best_oa_location":{"id":"pmh:oai:univoak.eu:islandora_111890","is_oa":true,"landing_page_url":"https://univoak.eu/islandora/object/islandora%3A111890","pdf_url":null,"source":{"id":"https://openalex.org/S4306402449","display_name":"univOAK (4 institutions : Universit\u00e9 de Strasbourg, Universit\u00e9 de Haute Alsace, INSA Strasbourg, Biblioth\u00e8que Nationale et Universitaire de Strasbourg)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210100283","host_organization_name":"Laboratoire des Sciences de l'Ing\u00e9nieur, de l'Informatique et de l'Imagerie","host_organization_lineage":["https://openalex.org/I4210100283"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W65738273","https://openalex.org/W1598484261","https://openalex.org/W1757990252","https://openalex.org/W1990810992","https://openalex.org/W1996100382","https://openalex.org/W2000905540","https://openalex.org/W2010630721","https://openalex.org/W2011911118","https://openalex.org/W2016836376","https://openalex.org/W2023818227","https://openalex.org/W2025948031","https://openalex.org/W2029666115","https://openalex.org/W2060531713","https://openalex.org/W2061741442","https://openalex.org/W2069506489","https://openalex.org/W2096541451","https://openalex.org/W2107636931","https://openalex.org/W2120035315","https://openalex.org/W2124234891","https://openalex.org/W2128247932","https://openalex.org/W2142309820","https://openalex.org/W2145546477","https://openalex.org/W2151971404","https://openalex.org/W2158418925","https://openalex.org/W2160384674","https://openalex.org/W2268755124","https://openalex.org/W2605908560","https://openalex.org/W2770765812","https://openalex.org/W2889555425","https://openalex.org/W2898750697","https://openalex.org/W2899070097","https://openalex.org/W2905917817","https://openalex.org/W2909827435","https://openalex.org/W2912802717","https://openalex.org/W2917302156","https://openalex.org/W2952181316","https://openalex.org/W2958829060","https://openalex.org/W2967210764","https://openalex.org/W2969550926","https://openalex.org/W2969595198","https://openalex.org/W2998571806","https://openalex.org/W4245579397"],"related_works":["https://openalex.org/W3005441379","https://openalex.org/W4207063555","https://openalex.org/W2997728144","https://openalex.org/W2604173773","https://openalex.org/W4210747027","https://openalex.org/W2770765812","https://openalex.org/W3117153716","https://openalex.org/W2791678506","https://openalex.org/W2460166695","https://openalex.org/W4385760073"],"abstract_inverted_index":{"The":[0,155],"days":[1],"when":[2],"medicinal":[3,153],"chemistry":[4],"was":[5],"limited":[6],"to":[7,24,67,79,97,118,133,150],"a":[8,26,32,50,76,80],"few":[9,51],"series":[10],"of":[11,13,29,93,109,158],"compounds":[12,37],"therapeutic":[14],"interest":[15],"are":[16,44,147],"long":[17],"gone.":[18],"Nowadays,":[19],"no":[20],"human":[21],"may":[22],"succeed":[23],"acquire":[25],"complete":[27,90,156],"overview":[28,78],"more":[30],"than":[31],"billion":[33],"existing":[34],"or":[35],"feasible":[36],"within":[38],"which":[39],"the":[40,62,72,86,89,110,165],"potential":[41],"\"blockbuster":[42],"drugs\"":[43],"well":[45],"hidden":[46],"and":[47],"yet":[48],"only":[49,119],"mouse":[52],"clicks":[53],"away.":[54],"To":[55],"reach":[56],"these":[57,159],"\"hidden":[58],"treasures\",":[59],"we":[60],"adapted":[61],"generative":[63],"topographic":[64],"mapping":[65],"method":[66],"enable":[68],"efficient":[69],"navigation":[70],"through":[71],"chemical":[73,111],"space,":[74],"from":[75],"global":[77],"structural":[81],"pattern":[82],"detection,":[83],"covering,":[84],"for":[85],"first":[87],"time,":[88],"ZINC":[91],"library":[92,121],"purchasable":[94],"compounds,":[95],"relative":[96],"1.6":[98],"million":[99],"biologically":[100],"relevant":[101],"ChEMBL":[102,128],"molecules.":[103],"About":[104],"40":[105],"000":[106,126,139],"hierarchical":[107],"maps":[108],"space":[112],"were":[113,122],"constructed.":[114],"Structural":[115],"motifs":[116],"inherent":[117],"one":[120],"identified.":[123],"Roughly":[124],"20":[125],"off-market":[127],"compound":[129,141],"families":[130],"represent":[131],"incentives":[132],"enrich":[134],"commercial":[135],"catalogs.":[136],"Alternatively,":[137],"125":[138],"ZINC-specific":[140],"classes,":[142],"absent":[143],"in":[144,152],"structure-activity":[145],"bases,":[146],"novel":[148],"paths":[149],"explore":[151],"chemistry.":[154],"list":[157],"chemotypes":[160],"can":[161],"be":[162],"downloaded":[163],"using":[164],"link":[166],"https://forms.gle/B6bUJj82t9EfmttV6.":[167]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":10}],"updated_date":"2026-05-07T13:39:58.223016","created_date":"2025-10-10T00:00:00"}