{"id":"https://openalex.org/W2771770874","doi":"https://doi.org/10.1109/bibm.2017.8217665","title":"Retrieval of promiscuous natural compounds using multiple targets docking strategy: A case study on kinase polypharmacology","display_name":"Retrieval of promiscuous natural compounds using multiple targets docking strategy: A case study on kinase polypharmacology","publication_year":2017,"publication_date":"2017-11-01","ids":{"openalex":"https://openalex.org/W2771770874","doi":"https://doi.org/10.1109/bibm.2017.8217665","mag":"2771770874"},"language":"en","primary_location":{"id":"doi:10.1109/bibm.2017.8217665","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bibm.2017.8217665","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2017 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)","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/A5013507493","display_name":"Chirag Patel","orcid":"https://orcid.org/0000-0003-0777-7720"},"institutions":[{"id":"https://openalex.org/I114173286","display_name":"Gujarat University","ror":"https://ror.org/017f2w007","country_code":"IN","type":"education","lineage":["https://openalex.org/I114173286"]},{"id":"https://openalex.org/I4210161256","display_name":"Impact","ror":"https://ror.org/05d9dsr70","country_code":"CA","type":"nonprofit","lineage":["https://openalex.org/I4210161256"]}],"countries":["CA","IN"],"is_corresponding":false,"raw_author_name":"Chirag N. Patel","raw_affiliation_strings":["Department of Botany, Bioinformatics and Climate Change Impacts Management, Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, INDIA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Botany, Bioinformatics and Climate Change Impacts Management, Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, INDIA","institution_ids":["https://openalex.org/I114173286","https://openalex.org/I4210161256"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102294887","display_name":"Siva Kumar Prasanth Kumar","orcid":null},"institutions":[{"id":"https://openalex.org/I114173286","display_name":"Gujarat University","ror":"https://ror.org/017f2w007","country_code":"IN","type":"education","lineage":["https://openalex.org/I114173286"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Siva Kumar Prasanth Kumar","raw_affiliation_strings":["Department of Botany, Bioinformatics and Climate Change, Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IN"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Botany, Bioinformatics and Climate Change, Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IN","institution_ids":["https://openalex.org/I114173286"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017652580","display_name":"Himanshu Pandya","orcid":"https://orcid.org/0000-0002-1912-3591"},"institutions":[{"id":"https://openalex.org/I114173286","display_name":"Gujarat University","ror":"https://ror.org/017f2w007","country_code":"IN","type":"education","lineage":["https://openalex.org/I114173286"]},{"id":"https://openalex.org/I4210161256","display_name":"Impact","ror":"https://ror.org/05d9dsr70","country_code":"CA","type":"nonprofit","lineage":["https://openalex.org/I4210161256"]}],"countries":["CA","IN"],"is_corresponding":false,"raw_author_name":"Himanshu A. Pandya","raw_affiliation_strings":["Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad, Gujarat, INDIA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad, Gujarat, INDIA","institution_ids":["https://openalex.org/I114173286","https://openalex.org/I4210161256"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077804664","display_name":"Krunal Modi","orcid":"https://orcid.org/0000-0002-1151-1207"},"institutions":[{"id":"https://openalex.org/I4210127897","display_name":"Czech Academy of Sciences, J. Heyrovsk\u00fd Institute of Physical Chemistry","ror":"https://ror.org/02sat5y74","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210127897"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Krunal M. Modi","raw_affiliation_strings":["J. Heyrovsk\u00fd Institute of Physical chemistry, Academy of Sciences of the Czech Republic, Prague 8, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"J. Heyrovsk\u00fd Institute of Physical chemistry, Academy of Sciences of the Czech Republic, Prague 8, Czech Republic","institution_ids":["https://openalex.org/I4210127897"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101813766","display_name":"Daxesh P. Patel","orcid":"https://orcid.org/0000-0002-9620-8660"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210140884","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884"]},{"id":"https://openalex.org/I4210149717","display_name":"Center for Cancer Research","ror":"https://ror.org/05bjen692","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884","https://openalex.org/I4210149717"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Daxesh P. Patel","raw_affiliation_strings":["Laboratory of Metabolism, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Metabolism, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, USA","institution_ids":["https://openalex.org/I4210140884","https://openalex.org/I1299303238","https://openalex.org/I4210149717"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073932699","display_name":"Frank J. Gonzalez","orcid":"https://orcid.org/0000-0002-7990-2140"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210140884","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884"]},{"id":"https://openalex.org/I4210149717","display_name":"Center for Cancer Research","ror":"https://ror.org/05bjen692","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884","https://openalex.org/I4210149717"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Frank J. Gonzalez","raw_affiliation_strings":["Laboratory of Metabolism, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Metabolism, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, USA","institution_ids":["https://openalex.org/I4210140884","https://openalex.org/I1299303238","https://openalex.org/I4210149717"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.864,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.71044015,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"11","issue":null,"first_page":"288","last_page":"291"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12318","display_name":"Quinazolinone synthesis and applications","score":0.9945999979972839,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12318","display_name":"Quinazolinone synthesis and applications","score":0.9945999979972839,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11215","display_name":"Chronic Myeloid Leukemia Treatments","score":0.9934999942779541,"subfield":{"id":"https://openalex.org/subfields/2720","display_name":"Hematology"},"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/T10274","display_name":"Synthesis and biological activity","score":0.993399977684021,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.8931397795677185},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7471708655357361},{"id":"https://openalex.org/keywords/imatinib","display_name":"Imatinib","score":0.6371749639511108},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6106312274932861},{"id":"https://openalex.org/keywords/tyrosine-kinase","display_name":"Tyrosine kinase","score":0.5305346250534058},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank","score":0.5070765018463135},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5049861073493958},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4639989733695984},{"id":"https://openalex.org/keywords/protein-kinase-a","display_name":"Protein kinase A","score":0.43054714798927307},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4292242228984833},{"id":"https://openalex.org/keywords/imatinib-mesylate","display_name":"Imatinib mesylate","score":0.42766258120536804},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.41655048727989197},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.4114988148212433},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.33574825525283813},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.315704882144928},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.3106239438056946},{"id":"https://openalex.org/keywords/cancer-research","display_name":"Cancer research","score":0.28312206268310547},{"id":"https://openalex.org/keywords/signal-transduction","display_name":"Signal transduction","score":0.2548741400241852},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12246733903884888}],"concepts":[{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.8931397795677185},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7471708655357361},{"id":"https://openalex.org/C2777583451","wikidata":"https://www.wikidata.org/wiki/Q177094","display_name":"Imatinib","level":3,"score":0.6371749639511108},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6106312274932861},{"id":"https://openalex.org/C42362537","wikidata":"https://www.wikidata.org/wiki/Q87099740","display_name":"Tyrosine kinase","level":3,"score":0.5305346250534058},{"id":"https://openalex.org/C119145174","wikidata":"https://www.wikidata.org/wiki/Q7251429","display_name":"Protein Data Bank","level":3,"score":0.5070765018463135},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5049861073493958},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4639989733695984},{"id":"https://openalex.org/C97029542","wikidata":"https://www.wikidata.org/wiki/Q281417","display_name":"Protein kinase A","level":3,"score":0.43054714798927307},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4292242228984833},{"id":"https://openalex.org/C3019892230","wikidata":"https://www.wikidata.org/wiki/Q177094","display_name":"Imatinib mesylate","level":4,"score":0.42766258120536804},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.41655048727989197},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.4114988148212433},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.33574825525283813},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.315704882144928},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.3106239438056946},{"id":"https://openalex.org/C502942594","wikidata":"https://www.wikidata.org/wiki/Q3421914","display_name":"Cancer research","level":1,"score":0.28312206268310547},{"id":"https://openalex.org/C62478195","wikidata":"https://www.wikidata.org/wiki/Q828130","display_name":"Signal transduction","level":2,"score":0.2548741400241852},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12246733903884888},{"id":"https://openalex.org/C2778729363","wikidata":"https://www.wikidata.org/wiki/Q11688946","display_name":"Myeloid leukemia","level":2,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"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:10.1109/bibm.2017.8217665","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bibm.2017.8217665","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2017 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)","raw_type":"proceedings-article"},{"id":"pmh:oai:asep.lib.cas.cz:CavUnEpca/0484452","is_oa":false,"landing_page_url":"http://hdl.handle.net/11104/0279611","pdf_url":null,"source":{"id":"https://openalex.org/S7407055266","display_name":"ASEP","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.75,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320767","display_name":"University Grants Commission","ror":"https://ror.org/04p800546"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1586271026","https://openalex.org/W2059446387","https://openalex.org/W2060797544","https://openalex.org/W2076664894","https://openalex.org/W2081575170","https://openalex.org/W2083799886","https://openalex.org/W2093117046","https://openalex.org/W2108069034","https://openalex.org/W2127587566","https://openalex.org/W2127864418","https://openalex.org/W2131347449","https://openalex.org/W2134967712","https://openalex.org/W2145578524","https://openalex.org/W2346292862","https://openalex.org/W4242853598","https://openalex.org/W4309993498","https://openalex.org/W6846652603"],"related_works":["https://openalex.org/W2088162897","https://openalex.org/W2020669016","https://openalex.org/W2090630809","https://openalex.org/W4387804157","https://openalex.org/W2106612397","https://openalex.org/W2518314460","https://openalex.org/W2401430279","https://openalex.org/W2119891507","https://openalex.org/W2089869950","https://openalex.org/W2589205199"],"abstract_inverted_index":{"Cancer":[0],"is":[1,24,39],"a":[2,25,36,135],"class":[3],"of":[4,16,27,63,68,103,158,172,218,224],"diseases":[5],"characterized":[6],"by":[7,21,156,201],"out-of-control":[8],"cell":[9],"growth,":[10],"which":[11,154,214],"are":[12],"the":[13,17,86,96,139,151,168,185,193,195,203,209,216,222],"building":[14],"blocks":[15],"body.":[18],"Imatinib,":[19],"known":[20],"its":[22],"brand-Gleevec,":[23],"type":[26],"biological":[28],"therapy":[29],"called":[30],"tyrosine":[31,71,79],"kinase":[32,72,80,106,129],"inhibitor":[33],"(TKI)":[34],"which,":[35,90],"chemical":[37],"messenger,":[38],"protein":[40,66,73,148],"that":[41],"cells":[42],"use":[43],"to":[44,48,61,94,116,207],"signal":[45],"each":[46],"other":[47],"grow":[49],"and":[50,127,134,144,181,189,212],"thus":[51],"pro-motes":[52],"cancer.":[53],"Structure-based":[54],"method":[55],"includes":[56],"inverse":[57],"docking":[58,87,97],"was":[59,92],"used":[60],"anticipate":[62],"most":[64,146],"probable":[65],"targets":[67,149],"Imatinib":[69,133,152],"from":[70,176],"using":[74],"in":[75,107,121,130,138],"silico":[76],"approaches.":[77],"Seven":[78],"proteins":[81,163],"have":[82,164,190],"been":[83,165],"preferred":[84],"for":[85,150,167,192],"evaluation.":[88],"In":[89],"re-docking":[91],"performed":[93],"evaluate":[95],"validation.":[98],"Among":[99],"them,":[100],"Crystal":[101],"structure":[102],"native":[104],"c-Kit":[105],"an":[108],"auto":[109],"inhibited":[110],"conformation":[111],"(PDB:":[112,118,125,142],"1T46),":[113],"LCK":[114],"bound":[115],"imatinib":[117],"2PL0),":[119],"P38":[120],"complex":[122,131],"with":[123,132],"Imatinib/Transferase":[124],"3HEC),":[126],"ABL":[128],"fragment":[136],"(FRAG1)":[137],"myristate":[140],"pocket":[141],"3MS9)":[143],"were":[145,184],"potential":[147],"ligand":[153],"computed":[155],"both":[157],"these":[159,219],"schemes.":[160],"These":[161],"validated":[162],"selected":[166],"virtual":[169],"library":[170],"screening":[171],"1500":[173],"natural":[174],"compounds":[175],"NPACT":[177],"database.":[178],"Luxenchalcone,":[179],"Schweinfurthin":[180],"Sanggenon":[182],"M":[183],"best":[186],"docked":[187],"ligands":[188,220],"chosen":[191],"understanding":[194],"plausible":[196],"mechanism":[197],"at":[198],"molecular":[199,204],"level":[200],"implying":[202],"dynamics":[205],"simulations":[206],"determine":[208],"conformational":[210],"changes":[211],"stabilization":[213],"reveals":[215],"potency":[217],"towards":[221],"treatment":[223],"cancer":[225],"treatment.":[226]},"counts_by_year":[{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}