{"id":"https://openalex.org/W2126197907","doi":"https://doi.org/10.1186/1758-2946-5-21","title":"A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding","display_name":"A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding","publication_year":2013,"publication_date":"2013-04-30","ids":{"openalex":"https://openalex.org/W2126197907","doi":"https://doi.org/10.1186/1758-2946-5-21","mag":"2126197907","pmid":"https://pubmed.ncbi.nlm.nih.gov/23627990"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-5-21","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-21","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-21","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-21","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101912587","display_name":"Ying\u2010Ting Lin","orcid":"https://orcid.org/0000-0001-8096-3402"},"institutions":[{"id":"https://openalex.org/I152743029","display_name":"Kaohsiung Medical University","ror":"https://ror.org/03gk81f96","country_code":"TW","type":"education","lineage":["https://openalex.org/I152743029"]}],"countries":["TW"],"is_corresponding":true,"raw_author_name":"Ying-Ting Lin","raw_affiliation_strings":["Department of Biotechnology, College of Life Sciences, Kaohsiung Medical University, 100, Shih-Chuan 1st Road, San Ming District, 807, Kaohsiung City, Taiwan. ytlin@kmu.edu.tw","Department of Biotechnology, College of Life Sciences, Kaohsiung Medical University, Kaohsiung City, Taiwan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biotechnology, College of Life Sciences, Kaohsiung Medical University, 100, Shih-Chuan 1st Road, San Ming District, 807, Kaohsiung City, Taiwan. ytlin@kmu.edu.tw","institution_ids":[]},{"raw_affiliation_string":"Department of Biotechnology, College of Life Sciences, Kaohsiung Medical University, Kaohsiung City, Taiwan","institution_ids":["https://openalex.org/I152743029"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5101912587"],"corresponding_institution_ids":["https://openalex.org/I152743029"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.14753215,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"5","issue":"1","first_page":"21","last_page":"21"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.34369999170303345,"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":0.34369999170303345,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.31130000948905945,"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/T11072","display_name":"Peroxisome Proliferator-Activated Receptors","score":0.05350000038743019,"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":0.7894493937492371},{"id":"https://openalex.org/keywords/outlier","display_name":"Outlier","score":0.7674528360366821},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6257543563842773},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.5430362820625305},{"id":"https://openalex.org/keywords/tandem","display_name":"Tandem","score":0.5400306582450867},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5314461588859558},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4917483627796173},{"id":"https://openalex.org/keywords/key","display_name":"Key (lock)","score":0.4769898056983948},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.46071678400039673},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35212084650993347},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.32374122738838196},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17060527205467224},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1311652958393097},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.09647133946418762},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08954885601997375},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.07480445504188538}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.7894493937492371},{"id":"https://openalex.org/C79337645","wikidata":"https://www.wikidata.org/wiki/Q779824","display_name":"Outlier","level":2,"score":0.7674528360366821},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6257543563842773},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.5430362820625305},{"id":"https://openalex.org/C2777814067","wikidata":"https://www.wikidata.org/wiki/Q1752317","display_name":"Tandem","level":2,"score":0.5400306582450867},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5314461588859558},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4917483627796173},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.4769898056983948},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.46071678400039673},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35212084650993347},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.32374122738838196},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17060527205467224},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1311652958393097},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.09647133946418762},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08954885601997375},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.07480445504188538},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.0},{"id":"https://openalex.org/C146978453","wikidata":"https://www.wikidata.org/wiki/Q3798668","display_name":"Aerospace engineering","level":1,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/1758-2946-5-21","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-21","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-21","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:23627990","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23627990","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 cheminformatics","raw_type":null},{"id":"pmh:oai:europepmc.org:2648376","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3648400","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-5-21","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-21","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-21","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5487231515","display_name":null,"funder_award_id":"NSC100-","funder_id":"https://openalex.org/F4320321040","funder_display_name":"National Science Council"},{"id":"https://openalex.org/G7996248560","display_name":null,"funder_award_id":"NSC95","funder_id":"https://openalex.org/F4320321040","funder_display_name":"National Science Council"}],"funders":[{"id":"https://openalex.org/F4320321040","display_name":"National Science Council","ror":"https://ror.org/02kv4zf79"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2126197907.pdf","grobid_xml":"https://content.openalex.org/works/W2126197907.grobid-xml"},"referenced_works_count":39,"referenced_works":["https://openalex.org/W36311596","https://openalex.org/W112873001","https://openalex.org/W1963860542","https://openalex.org/W1964114566","https://openalex.org/W1966316733","https://openalex.org/W1970253203","https://openalex.org/W1977666051","https://openalex.org/W1977994906","https://openalex.org/W1980019773","https://openalex.org/W1987652896","https://openalex.org/W1987749240","https://openalex.org/W1988286063","https://openalex.org/W1989893427","https://openalex.org/W1990607928","https://openalex.org/W2002851125","https://openalex.org/W2024508506","https://openalex.org/W2032733199","https://openalex.org/W2039609876","https://openalex.org/W2051110697","https://openalex.org/W2057141288","https://openalex.org/W2057826612","https://openalex.org/W2062125658","https://openalex.org/W2070122179","https://openalex.org/W2070883674","https://openalex.org/W2074770020","https://openalex.org/W2086575491","https://openalex.org/W2093018912","https://openalex.org/W2109355959","https://openalex.org/W2113456624","https://openalex.org/W2114326383","https://openalex.org/W2118053864","https://openalex.org/W2124375031","https://openalex.org/W2137292874","https://openalex.org/W2165610631","https://openalex.org/W2169678694","https://openalex.org/W2173994006","https://openalex.org/W2405887519","https://openalex.org/W2427637358","https://openalex.org/W2952558176"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W3165034028","https://openalex.org/W1570419641","https://openalex.org/W4293771607","https://openalex.org/W2296499206","https://openalex.org/W132037564","https://openalex.org/W3210319767","https://openalex.org/W4246770172"],"abstract_inverted_index":{"BACKGROUND:":[0],"A":[1,75,89],"tandem":[2,71,108,197],"technique":[3,72,85,128],"of":[4,14,33,39,49,70,114,121,129,141,160],"hard":[5],"equipment":[6],"is":[7,30,45,124,164,168],"often":[8],"used":[9],"for":[10,73,86],"the":[11,24,31,37,42,46,50,55,62,112,115,122,169],"chemical":[12],"analysis":[13],"a":[15,40,68,83],"single":[16],"cell":[17],"to":[18,66,100,131,143,186],"first":[19,28],"isolate":[20],"and":[21,78,177],"then":[22],"detect":[23,132],"wanted":[25,34],"identities.":[26,52],"The":[27,147],"part":[29,44],"separation":[32],"chemicals":[35],"from":[36],"bulk":[38],"cell;":[41],"second":[43],"actual":[47],"detection":[48],"important":[51],"To":[53],"identify":[54],"key":[56,133,148,178],"structural":[57,134,149,179],"modifications":[58,150,180],"around":[59,151,181],"ligand":[60,144,152,174,182],"binding,":[61],"present":[63],"study":[64],"aims":[65],"develop":[67],"counterpart":[69],"cheminformatics.":[74],"statistical":[76],"regression":[77,127],"its":[79],"outliers":[80,191],"act":[81],"as":[82,136,138],"computational":[84],"separation.":[87],"RESULTS:":[88],"PPAR\u03b3":[90],"(peroxisome":[91],"proliferator-activated":[92],"receptor":[93],"gamma)":[94],"agonist":[95],"cellular":[96,161,175],"system":[97,176],"was":[98],"subjected":[99],"such":[101,173,190],"an":[102,125],"investigation.":[103],"Results":[104],"show":[105],"that":[106],"this":[107,196],"regression-outlier":[109,198],"analysis,":[110],"or":[111,157],"prioritization":[113],"context":[116],"equations":[117],"tagged":[118],"with":[119],"features":[120],"outliers,":[123],"effective":[126],"cheminformatics":[130],"modifications,":[135],"well":[137],"their":[139],"tendency":[140],"impact":[142],"binding.":[145],"CONCLUSIONS:":[146],"binding":[153,167,183],"are":[154,184],"effectively":[155],"extracted":[156],"characterized":[158],"out":[159],"reactions.":[162],"This":[163],"because":[165],"molecular":[166],"paramount":[170],"factor":[171],"in":[172],"expected":[185],"create":[187],"outliers.":[188],"Therefore,":[189],"can":[192],"be":[193],"captured":[194],"by":[195],"analysis.":[199]},"counts_by_year":[],"updated_date":"2026-04-29T09:16:38.111599","created_date":"2025-10-10T00:00:00"}
