{"id":"https://openalex.org/W2172246902","doi":"https://doi.org/10.1186/1758-2946-6-s1-p31","title":"Large-scale docking approaches to the kinome","display_name":"Large-scale docking approaches to the kinome","publication_year":2014,"publication_date":"2014-03-01","ids":{"openalex":"https://openalex.org/W2172246902","doi":"https://doi.org/10.1186/1758-2946-6-s1-p31","mag":"2172246902"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-6-s1-p31","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p31","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-P31","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"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-P31","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5049826417","display_name":"Denis Schmidt","orcid":"https://orcid.org/0000-0001-7319-3462"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Denis Schmidt","raw_affiliation_strings":["Pharmaceutical Chemistry, Philipps-University, Marburg, Germany"],"affiliations":[{"raw_affiliation_string":"Pharmaceutical Chemistry, Philipps-University, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048470753","display_name":"Peter Kolb","orcid":"https://orcid.org/0000-0003-4089-614X"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Peter Kolb","raw_affiliation_strings":["Pharmaceutical Chemistry, Philipps-University, Marburg, Germany"],"affiliations":[{"raw_affiliation_string":"Pharmaceutical Chemistry, Philipps-University, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5049826417"],"corresponding_institution_ids":["https://openalex.org/I161103922"],"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":0.1664889,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":"S1","first_page":null,"last_page":null},"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.984000027179718,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9817000031471252,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/kinome","display_name":"Kinome","score":0.8632315993309021},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6932821273803711},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4388347566127777},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.4275052547454834},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.38144075870513916},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.20370185375213623},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.0891467034816742},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.0869600772857666}],"concepts":[{"id":"https://openalex.org/C54174078","wikidata":"https://www.wikidata.org/wiki/Q3197188","display_name":"Kinome","level":3,"score":0.8632315993309021},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6932821273803711},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4388347566127777},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.4275052547454834},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.38144075870513916},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20370185375213623},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.0891467034816742},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0869600772857666},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-6-s1-p31","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p31","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-P31","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":"pmh:oai:europepmc.org:2972174","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3980119","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:10.1186/1758-2946-6-s1-p31","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p31","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-P31","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":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2172246902.pdf","grobid_xml":"https://content.openalex.org/works/W2172246902.grobid-xml"},"referenced_works_count":7,"referenced_works":["https://openalex.org/W1989547937","https://openalex.org/W2048921113","https://openalex.org/W2060284524","https://openalex.org/W2077467335","https://openalex.org/W2086286404","https://openalex.org/W2100772783","https://openalex.org/W2152265294"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W4327951657","https://openalex.org/W2087992115","https://openalex.org/W2044043190","https://openalex.org/W3135649715","https://openalex.org/W2415312861","https://openalex.org/W2148691504","https://openalex.org/W2913045465","https://openalex.org/W2620416363"],"abstract_inverted_index":{"Docking":[0],"nowadays":[1],"is":[2,66,150],"a":[3,133],"widely":[4],"used":[5],"tool":[6],"and":[7,10,189],"has":[8,113],"successfully":[9,50],"repeatedly":[11],"been":[12,73],"applied":[13],"to":[14,36,41,55,75,157],"identify":[15],"hits":[16],"with":[17,193],"new":[18],"chemical":[19],"scaffolds":[20],"[1].":[21],"Despite":[22],"its":[23,31],"successful":[24],"applications,":[25],"docking":[187],"still":[27,67],"suffers":[28],"mainly":[29],"form":[30],"scoring":[32,81],"functions,":[33],"which":[34],"tend":[35],"be":[37],"optimized":[38],"for":[39,121],"speed":[40],"the":[42,59,97,100,117,144,151,159,169,179,182,186],"disadvantage":[43],"of":[44,47,102,105,125,146,154,181],"accuracy.":[45],"Because":[46],"that,":[48],"enriches":[51],"active":[52],"molecules":[53],"compared":[54],"inactive":[56],"ones,":[57],"however":[58],"false":[60],"positive":[61],"rate":[62],"in":[63],"runs":[65],"very":[68],"high.":[69],"Several":[70],"attempts":[71],"have":[72],"made":[74],"improve":[76],"by":[78,89],"applying":[79],"consensus":[80],"approaches":[82],"using":[83,92,137,168],"multiple":[84],"structures":[85,184],"or":[86,88],"softwares":[87],"rescoring":[90],"compounds":[91],"normalization":[93,164],"procedures":[94],"[2-4].":[95],"At":[96],"same":[98,160],"time,":[99],"number":[101,153],"large":[103],"datasets":[104],"activity":[106,171],"data":[107,172],"derived":[108],"from":[109],"high-throughput":[110],"screening":[111],"methods":[112],"strongly":[114],"increased":[115],"during":[116],"last":[118],"years,":[119],"especially":[120],"kinases,":[122],"allowing":[123],"re-evaluation":[124],"these":[126,191],"techniques":[127,165],"[5-7].":[128],"We":[129],"herein":[130],"carried":[131],"out":[132],"large-scale":[134],"approach":[136],"650":[138],"different":[139,163],"kinase":[140,183],"crystal":[141],"structures.":[142],"To":[143],"best":[145],"our":[147],"knowledge,":[148],"this":[149],"largest":[152],"targets":[155],"docked":[156],"at":[158],"time.":[161],"Subsequently,":[162],"were":[166],"re-evaluated":[167],"experimental":[170],"as":[173],"target":[174],"function.":[175],"Furthermore,":[176],"we":[177],"investigated":[178],"similarity":[180,195],"within":[185],"universe":[188],"correlated":[190],"similarities":[192],"other":[194],"metrices.":[196]},"counts_by_year":[],"updated_date":"2026-03-18T14:38:29.013473","created_date":"2025-10-10T00:00:00"}
