{"id":"https://openalex.org/W2751692355","doi":"https://doi.org/10.1021/acs.jcim.7b00341","title":"Data Resources for the Computer-Guided Discovery of Bioactive Natural Products","display_name":"Data Resources for the Computer-Guided Discovery of Bioactive Natural Products","publication_year":2017,"publication_date":"2017-08-30","ids":{"openalex":"https://openalex.org/W2751692355","doi":"https://doi.org/10.1021/acs.jcim.7b00341","mag":"2751692355","pmid":"https://pubmed.ncbi.nlm.nih.gov/28853576"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00341","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00341","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/A5062698299","display_name":"Ya Chen","orcid":"https://orcid.org/0000-0001-5273-1815"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ya Chen","raw_affiliation_strings":["Center\rfor Bioinformatics, Department of Computer Science, Faculty of Mathematics,\rInformatics and Natural Sciences, Universit\u00e4t Hamburg, Hamburg 20146, Germany"],"raw_orcid":"https://orcid.org/0000-0001-5273-1815","affiliations":[{"raw_affiliation_string":"Center\rfor Bioinformatics, Department of Computer Science, Faculty of Mathematics,\rInformatics and Natural Sciences, Universit\u00e4t Hamburg, Hamburg 20146, Germany","institution_ids":["https://openalex.org/I159176309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034475539","display_name":"Christina de Bruyn Kops","orcid":"https://orcid.org/0000-0001-8890-2137"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christina de Bruyn Kops","raw_affiliation_strings":["Center\rfor Bioinformatics, Department of Computer Science, Faculty of Mathematics,\rInformatics and Natural Sciences, Universit\u00e4t Hamburg, Hamburg 20146, Germany"],"raw_orcid":"https://orcid.org/0000-0001-8890-2137","affiliations":[{"raw_affiliation_string":"Center\rfor Bioinformatics, Department of Computer Science, Faculty of Mathematics,\rInformatics and Natural Sciences, Universit\u00e4t Hamburg, Hamburg 20146, Germany","institution_ids":["https://openalex.org/I159176309"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065353728","display_name":"Johannes Kirchmair","orcid":"https://orcid.org/0000-0003-2667-5877"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Johannes Kirchmair","raw_affiliation_strings":["Center\rfor Bioinformatics, Department of Computer Science, Faculty of Mathematics,\rInformatics and Natural Sciences, Universit\u00e4t Hamburg, Hamburg 20146, Germany"],"raw_orcid":"https://orcid.org/0000-0003-2667-5877","affiliations":[{"raw_affiliation_string":"Center\rfor Bioinformatics, Department of Computer Science, Faculty of Mathematics,\rInformatics and Natural Sciences, Universit\u00e4t Hamburg, Hamburg 20146, Germany","institution_ids":["https://openalex.org/I159176309"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5065353728"],"corresponding_institution_ids":["https://openalex.org/I159176309"],"apc_list":null,"apc_paid":null,"fwci":17.8382,"has_fulltext":false,"cited_by_count":172,"citation_normalized_percentile":{"value":0.99648673,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"57","issue":"9","first_page":"2099","last_page":"2111"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9991999864578247,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9947999715805054,"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/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9866999983787537,"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/cheminformatics","display_name":"Cheminformatics","score":0.898838996887207},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.813255786895752},{"id":"https://openalex.org/keywords/natural-product","display_name":"Natural product","score":0.7344780564308167},{"id":"https://openalex.org/keywords/relevance","display_name":"Relevance (law)","score":0.5773189663887024},{"id":"https://openalex.org/keywords/natural","display_name":"Natural (archaeology)","score":0.5745061635971069},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.5450977087020874},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5054948329925537},{"id":"https://openalex.org/keywords/natural-product-research","display_name":"Natural Product Research","score":0.4455743134021759},{"id":"https://openalex.org/keywords/product","display_name":"Product (mathematics)","score":0.4237230122089386},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3868269920349121},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.20315921306610107},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1946094036102295},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1485244333744049},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.12894484400749207},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.08678367733955383}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.898838996887207},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.813255786895752},{"id":"https://openalex.org/C2779396153","wikidata":"https://www.wikidata.org/wiki/Q901227","display_name":"Natural product","level":2,"score":0.7344780564308167},{"id":"https://openalex.org/C158154518","wikidata":"https://www.wikidata.org/wiki/Q7310970","display_name":"Relevance (law)","level":2,"score":0.5773189663887024},{"id":"https://openalex.org/C2776608160","wikidata":"https://www.wikidata.org/wiki/Q4785462","display_name":"Natural (archaeology)","level":2,"score":0.5745061635971069},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.5450977087020874},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5054948329925537},{"id":"https://openalex.org/C2776818590","wikidata":"https://www.wikidata.org/wiki/Q6980583","display_name":"Natural Product Research","level":5,"score":0.4455743134021759},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.4237230122089386},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3868269920349121},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20315921306610107},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1946094036102295},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1485244333744049},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.12894484400749207},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.08678367733955383},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C116073593","wikidata":"https://www.wikidata.org/wiki/Q864491","display_name":"Biological activity","level":3,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C160492267","wikidata":"https://www.wikidata.org/wiki/Q319616","display_name":"Pharmacognosy","level":4,"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":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.7b00341","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00341","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:28853576","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28853576","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}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8299999833106995,"display_name":"Life below water","id":"https://metadata.un.org/sdg/14"}],"awards":[{"id":"https://openalex.org/G2146235501","display_name":null,"funder_award_id":"201606010345","funder_id":"https://openalex.org/F4320322725","funder_display_name":"China Scholarship Council"}],"funders":[{"id":"https://openalex.org/F4320322725","display_name":"China Scholarship Council","ror":"https://ror.org/04atp4p48"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":83,"referenced_works":["https://openalex.org/W569668870","https://openalex.org/W915151961","https://openalex.org/W1487878063","https://openalex.org/W1494879932","https://openalex.org/W1508604947","https://openalex.org/W1519298624","https://openalex.org/W1525556028","https://openalex.org/W1757990252","https://openalex.org/W1968711897","https://openalex.org/W1968781739","https://openalex.org/W1969921890","https://openalex.org/W1969996239","https://openalex.org/W1975875968","https://openalex.org/W1982310490","https://openalex.org/W1986217482","https://openalex.org/W1989858543","https://openalex.org/W1990381860","https://openalex.org/W1993352447","https://openalex.org/W1994898147","https://openalex.org/W2006607885","https://openalex.org/W2011451331","https://openalex.org/W2014464410","https://openalex.org/W2015582400","https://openalex.org/W2017442495","https://openalex.org/W2019252486","https://openalex.org/W2021548614","https://openalex.org/W2031367664","https://openalex.org/W2032965836","https://openalex.org/W2041620837","https://openalex.org/W2043857517","https://openalex.org/W2050113624","https://openalex.org/W2059664977","https://openalex.org/W2061741442","https://openalex.org/W2063028213","https://openalex.org/W2069676201","https://openalex.org/W2076029682","https://openalex.org/W2085138189","https://openalex.org/W2088226047","https://openalex.org/W2092476693","https://openalex.org/W2093265335","https://openalex.org/W2102481302","https://openalex.org/W2103239798","https://openalex.org/W2111115182","https://openalex.org/W2111581388","https://openalex.org/W2112872200","https://openalex.org/W2114688451","https://openalex.org/W2121562925","https://openalex.org/W2123161999","https://openalex.org/W2126662293","https://openalex.org/W2131848047","https://openalex.org/W2134122507","https://openalex.org/W2135917190","https://openalex.org/W2137676811","https://openalex.org/W2148671784","https://openalex.org/W2155590214","https://openalex.org/W2156484428","https://openalex.org/W2163305701","https://openalex.org/W2163975451","https://openalex.org/W2166775156","https://openalex.org/W2166829616","https://openalex.org/W2166966984","https://openalex.org/W2168775915","https://openalex.org/W2170146596","https://openalex.org/W2171955717","https://openalex.org/W2175390955","https://openalex.org/W2175620017","https://openalex.org/W2177317049","https://openalex.org/W2256742438","https://openalex.org/W2272125237","https://openalex.org/W2291645658","https://openalex.org/W2328777360","https://openalex.org/W2345198528","https://openalex.org/W2513874912","https://openalex.org/W2538299754","https://openalex.org/W2580979678","https://openalex.org/W2600906272","https://openalex.org/W2604198950","https://openalex.org/W2651157417","https://openalex.org/W2772536601","https://openalex.org/W2979173480","https://openalex.org/W4210702584","https://openalex.org/W4230770774","https://openalex.org/W4301239272"],"related_works":["https://openalex.org/W1964657534","https://openalex.org/W2933530798","https://openalex.org/W2070692310","https://openalex.org/W4200184670","https://openalex.org/W4376484878","https://openalex.org/W4327862425","https://openalex.org/W2584285938","https://openalex.org/W3201311513","https://openalex.org/W4367601179","https://openalex.org/W2751692355"],"abstract_inverted_index":{"Natural":[0,35],"products":[1,28,138,146,164,186],"from":[2,42],"plants,":[3],"animals,":[4],"marine":[5],"life,":[6],"fungi,":[7],"bacteria,":[8],"and":[9,23,64,95,117,142,147,155,169,187],"other":[10],"organisms":[11],"are":[12,46,71,139,149,165,178],"an":[13,59,180],"important":[14],"resource":[15],"for":[16,32,73,126,191],"modern":[17],"drug":[18,33,37,127,175],"discovery.":[19,176],"Their":[20],"biological":[21],"relevance":[22,172],"structural":[24,93],"diversity":[25],"make":[26],"natural":[27,67,102,120,137,145,163,185],"good":[29],"starting":[30],"points":[31],"design.":[34],"product-based":[36],"discovery":[38,128],"can":[39],"benefit":[40],"greatly":[41],"computational":[43],"approaches,":[44],"which":[45],"a":[47,111],"valuable":[48],"precursor":[49],"or":[50],"supplementary":[51],"method":[52],"to":[53,173],"in":[54,75,77],"vitro":[55],"testing.":[56],"We":[57],"present":[58],"overview":[60,82],"of":[61,91,101,106,135,159,166,171,183],"25":[62],"virtual":[63,79,119],"31":[65],"physical":[66],"product":[68,121],"libraries":[69],"that":[70,130],"useful":[72],"applications":[74],"cheminformatics,":[76],"particular":[78,124],"screening.":[80,192],"The":[81],"includes":[83],"detailed":[84],"information":[85],"about":[86],"each":[87],"library,":[88],"the":[89,96,160],"extent":[90],"its":[92],"information,":[94],"overlap":[97,113],"between":[98,114],"different":[99],"sources":[100],"products.":[103],"In":[104],"terms":[105],"chemical":[107],"structures,":[108],"there":[109],"is":[110,129],"large":[112],"freely":[115],"available":[116,150,190],"commercial":[118],"libraries.":[122],"Of":[123],"interest":[125],"at":[131],"least":[132],"ten":[133],"percent":[134],"known":[136],"readily":[140,161],"purchasable":[141,162],"many":[143],"more":[144],"derivatives":[148,188],"through":[151],"on-demand":[152],"sourcing,":[153],"extraction":[154],"synthesis":[156],"services.":[157],"Many":[158],"small":[167],"size":[168],"hence":[170],"fragment-based":[174],"There":[177],"also":[179],"increasing":[181],"number":[182],"macrocyclic":[184],"becoming":[189]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":11},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":15},{"year":2021,"cited_by_count":27},{"year":2020,"cited_by_count":49},{"year":2019,"cited_by_count":27},{"year":2018,"cited_by_count":17},{"year":2017,"cited_by_count":1}],"updated_date":"2026-07-30T17:31:21.811387","created_date":"2025-10-10T00:00:00"}
