{"id":"https://openalex.org/W2039658441","doi":"https://doi.org/10.1109/bigdata.2013.6691756","title":"KUChemBio: A repository of computational chemical biology data sets","display_name":"KUChemBio: A repository of computational chemical biology data sets","publication_year":2013,"publication_date":"2013-10-01","ids":{"openalex":"https://openalex.org/W2039658441","doi":"https://doi.org/10.1109/bigdata.2013.6691756","mag":"2039658441"},"language":"en","primary_location":{"id":"doi:10.1109/bigdata.2013.6691756","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bigdata.2013.6691756","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2013 IEEE International Conference on Big Data","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5103951286","display_name":"Aaron Smalter Hall","orcid":null},"institutions":[{"id":"https://openalex.org/I146416000","display_name":"University of Kansas","ror":"https://ror.org/001tmjg57","country_code":"US","type":"education","lineage":["https://openalex.org/I146416000"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Aaron Smalter Hall","raw_affiliation_strings":["Molecular Graphics and Modeling Laboratory, University of Kansas, Lawrence, Kansas, United States","Mol. Graphics & Modeling Lab., Univ. of Kansas, Lawrence, KS, USA"],"affiliations":[{"raw_affiliation_string":"Molecular Graphics and Modeling Laboratory, University of Kansas, Lawrence, Kansas, United States","institution_ids":["https://openalex.org/I146416000"]},{"raw_affiliation_string":"Mol. Graphics & Modeling Lab., Univ. of Kansas, Lawrence, KS, USA","institution_ids":["https://openalex.org/I146416000"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5105352906","display_name":"Jun Huan","orcid":"https://orcid.org/0000-0003-4929-2617"},"institutions":[{"id":"https://openalex.org/I146416000","display_name":"University of Kansas","ror":"https://ror.org/001tmjg57","country_code":"US","type":"education","lineage":["https://openalex.org/I146416000"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jun Huan","raw_affiliation_strings":["Dept. of Electrical Engineering and Computer Science, University of Kansas, Lawrence, Kansas, United States","Dept..of Electr. Eng. & Comput. Sci., Univ. of Kansas, Lawrence, KS, USA"],"affiliations":[{"raw_affiliation_string":"Dept. of Electrical Engineering and Computer Science, University of Kansas, Lawrence, Kansas, United States","institution_ids":["https://openalex.org/I146416000"]},{"raw_affiliation_string":"Dept..of Electr. Eng. & Comput. Sci., Univ. of Kansas, Lawrence, KS, USA","institution_ids":["https://openalex.org/I146416000"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5103951286"],"corresponding_institution_ids":["https://openalex.org/I146416000"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.10014538,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"13","issue":null,"first_page":"37","last_page":"42"},"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9958999752998352,"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":0.9908999800682068,"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/cheminformatics","display_name":"Cheminformatics","score":0.9457571506500244},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6104949712753296},{"id":"https://openalex.org/keywords/adme","display_name":"ADME","score":0.5988454222679138},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5169196128845215},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.5103933215141296},{"id":"https://openalex.org/keywords/chemical-biology","display_name":"Chemical biology","score":0.43317437171936035},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.4331170320510864},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.41929101943969727},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.3807854950428009},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.37651702761650085},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3544178009033203},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.265676349401474},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.20158439874649048},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.17704975605010986},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1696735918521881},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.15383771061897278}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9457571506500244},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6104949712753296},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.5988454222679138},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5169196128845215},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.5103933215141296},{"id":"https://openalex.org/C171852809","wikidata":"https://www.wikidata.org/wiki/Q731154","display_name":"Chemical biology","level":2,"score":0.43317437171936035},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.4331170320510864},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.41929101943969727},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.3807854950428009},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.37651702761650085},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3544178009033203},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.265676349401474},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.20158439874649048},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.17704975605010986},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1696735918521881},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.15383771061897278},{"id":"https://openalex.org/C112705442","wikidata":"https://www.wikidata.org/wiki/Q323936","display_name":"Pharmacokinetics","level":2,"score":0.0},{"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/bigdata.2013.6691756","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bigdata.2013.6691756","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2013 IEEE International Conference on Big Data","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W180401638","https://openalex.org/W191227402","https://openalex.org/W1489601464","https://openalex.org/W1516221483","https://openalex.org/W1520727604","https://openalex.org/W1574019439","https://openalex.org/W1576191841","https://openalex.org/W1968956582","https://openalex.org/W1969644115","https://openalex.org/W1974483352","https://openalex.org/W1977340881","https://openalex.org/W1986724907","https://openalex.org/W1988771765","https://openalex.org/W1991327891","https://openalex.org/W1991739064","https://openalex.org/W1995495408","https://openalex.org/W1997450720","https://openalex.org/W2003873735","https://openalex.org/W2005591679","https://openalex.org/W2008286529","https://openalex.org/W2012540065","https://openalex.org/W2021083597","https://openalex.org/W2022326777","https://openalex.org/W2024012503","https://openalex.org/W2027050937","https://openalex.org/W2032245355","https://openalex.org/W2032865438","https://openalex.org/W2035039512","https://openalex.org/W2035292911","https://openalex.org/W2044721558","https://openalex.org/W2044831411","https://openalex.org/W2046827775","https://openalex.org/W2049334526","https://openalex.org/W2053940385","https://openalex.org/W2057069496","https://openalex.org/W2060917067","https://openalex.org/W2066557345","https://openalex.org/W2071868068","https://openalex.org/W2073993379","https://openalex.org/W2076368829","https://openalex.org/W2081908850","https://openalex.org/W2085046187","https://openalex.org/W2090917557","https://openalex.org/W2092372160","https://openalex.org/W2094750196","https://openalex.org/W2105649494","https://openalex.org/W2107375130","https://openalex.org/W2118981984","https://openalex.org/W2127553917","https://openalex.org/W2129893339","https://openalex.org/W2133990480","https://openalex.org/W2134670392","https://openalex.org/W2135731109","https://openalex.org/W2137052779","https://openalex.org/W2138538314","https://openalex.org/W2147312537","https://openalex.org/W2168052206","https://openalex.org/W2173558176","https://openalex.org/W2174230067","https://openalex.org/W2176190742","https://openalex.org/W2176373317","https://openalex.org/W2201717518","https://openalex.org/W2204819850","https://openalex.org/W2215622313","https://openalex.org/W4249920046"],"related_works":["https://openalex.org/W2317928565","https://openalex.org/W2902857455","https://openalex.org/W4392094892","https://openalex.org/W164221359","https://openalex.org/W4212982662","https://openalex.org/W4207004502","https://openalex.org/W4207063555","https://openalex.org/W2601867172","https://openalex.org/W2780675302","https://openalex.org/W4294024451"],"abstract_inverted_index":{"Data":[0,59,92],"set":[1],"curation":[2],"in":[3,19,77],"cheminformatics":[4],"is":[5,26,112],"largely":[6],"ignored,":[7],"and":[8,31,73,101],"many":[9],"publications":[10,105],"do":[11],"not":[12],"provide":[13],"the":[14,40],"specific":[15],"chemical":[16,24,56],"structures":[17,25,76],"used":[18],"their":[20],"experiments.":[21,58],"Access":[22],"to":[23],"vital":[27],"for":[28,54],"experiment":[29],"reproducibility":[30],"comparison":[32],"of":[33,50],"competing":[34],"methods.":[35],"To":[36],"address":[37],"this":[38],"limitation,":[39],"KU":[41],"Chemical":[42,75],"Biology":[43],"Database":[44],"(KUChemBio)":[45],"has":[46,106],"established":[47],"a":[48],"collection":[49],"69":[51],"data":[52],"sets":[53,60,93],"computational":[55],"biology":[57],"fall":[61],"into":[62],"several":[63],"categories":[64],"including":[65],"ADME,":[66],"toxicity,":[67],"binding":[68],"affinity,":[69],"solubility,":[70],"melting":[71],"points,":[72],"others.":[74],"SDF":[78],"or":[79,87],"Smiles":[80],"format":[81],"are":[82],"provided":[83],"along":[84],"with":[85],"binary":[86],"real":[88],"valued":[89],"activity":[90],"labels.":[91],"have":[94],"been":[95,107],"consolidated":[96],"from":[97,103],"other":[98],"online":[99],"repositories":[100],"content":[102],"recent":[104],"added":[108],"as":[109],"well.":[110],"KUChemBio":[111],"located":[113],"at":[114],"http://bcf.ku.edu/kuchembio.":[115]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}