{"id":"https://openalex.org/W2007462339","doi":"https://doi.org/10.1109/bibe.2012.6399686","title":"Enhancing the effectiveness of virtual screening by using the ChemBioServer: Application to the discovery of PI3K&amp;#x03B1; inhibitors","display_name":"Enhancing the effectiveness of virtual screening by using the ChemBioServer: Application to the discovery of PI3K&amp;#x03B1; inhibitors","publication_year":2012,"publication_date":"2012-11-01","ids":{"openalex":"https://openalex.org/W2007462339","doi":"https://doi.org/10.1109/bibe.2012.6399686","mag":"2007462339"},"language":"en","primary_location":{"id":"doi:10.1109/bibe.2012.6399686","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bibe.2012.6399686","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2012 IEEE 12th International Conference on Bioinformatics &amp; Bioengineering (BIBE)","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/A5058672255","display_name":"Paraskevi Gkeka","orcid":"https://orcid.org/0000-0002-0752-3539"},"institutions":[{"id":"https://openalex.org/I206127235","display_name":"Academy of Athens","ror":"https://ror.org/00qsdn986","country_code":"GR","type":"education","lineage":["https://openalex.org/I206127235"]},{"id":"https://openalex.org/I4210093138","display_name":"Biomedical Research Foundation of the Academy of Athens","ror":"https://ror.org/00gban551","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210093138"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Paraskevi Gkeka","raw_affiliation_strings":["Biomedical Research Foundation of the Academy of Athens (BRFAA), Athens, Greece","Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece#TAB#"],"affiliations":[{"raw_affiliation_string":"Biomedical Research Foundation of the Academy of Athens (BRFAA), Athens, Greece","institution_ids":["https://openalex.org/I4210093138"]},{"raw_affiliation_string":"Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece#TAB#","institution_ids":["https://openalex.org/I206127235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084262707","display_name":"Emmanouil Athanasiadis","orcid":"https://orcid.org/0000-0002-2771-5562"},"institutions":[{"id":"https://openalex.org/I206127235","display_name":"Academy of Athens","ror":"https://ror.org/00qsdn986","country_code":"GR","type":"education","lineage":["https://openalex.org/I206127235"]},{"id":"https://openalex.org/I4210093138","display_name":"Biomedical Research Foundation of the Academy of Athens","ror":"https://ror.org/00gban551","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210093138"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Emmanouil Athanasiadis","raw_affiliation_strings":["Biomedical Research Foundation of the Academy of Athens (BRFAA), Athens, Greece","Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece#TAB#"],"affiliations":[{"raw_affiliation_string":"Biomedical Research Foundation of the Academy of Athens (BRFAA), Athens, Greece","institution_ids":["https://openalex.org/I4210093138"]},{"raw_affiliation_string":"Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece#TAB#","institution_ids":["https://openalex.org/I206127235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058322678","display_name":"George M. Spyrou","orcid":"https://orcid.org/0000-0002-2470-3363"},"institutions":[{"id":"https://openalex.org/I206127235","display_name":"Academy of Athens","ror":"https://ror.org/00qsdn986","country_code":"GR","type":"education","lineage":["https://openalex.org/I206127235"]},{"id":"https://openalex.org/I4210093138","display_name":"Biomedical Research Foundation of the Academy of Athens","ror":"https://ror.org/00gban551","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210093138"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"George Spyrou","raw_affiliation_strings":["Biomedical Research Foundation of the Academy of Athens (BRFAA), Athens, Greece","Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece#TAB#"],"affiliations":[{"raw_affiliation_string":"Biomedical Research Foundation of the Academy of Athens (BRFAA), Athens, Greece","institution_ids":["https://openalex.org/I4210093138"]},{"raw_affiliation_string":"Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece#TAB#","institution_ids":["https://openalex.org/I206127235"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062304446","display_name":"Zoe Cournia","orcid":"https://orcid.org/0000-0001-9287-364X"},"institutions":[{"id":"https://openalex.org/I206127235","display_name":"Academy of Athens","ror":"https://ror.org/00qsdn986","country_code":"GR","type":"education","lineage":["https://openalex.org/I206127235"]},{"id":"https://openalex.org/I4210093138","display_name":"Biomedical Research Foundation of the Academy of Athens","ror":"https://ror.org/00gban551","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210093138"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Zoe Cournia","raw_affiliation_strings":["Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece","Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece#TAB#"],"affiliations":[{"raw_affiliation_string":"Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece","institution_ids":["https://openalex.org/I4210093138"]},{"raw_affiliation_string":"Biomedical Research Foundation of the Academy of Athens (BRFAA), Soranou Efesiou 4, Athens, Greece#TAB#","institution_ids":["https://openalex.org/I206127235"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5058672255"],"corresponding_institution_ids":["https://openalex.org/I206127235","https://openalex.org/I4210093138"],"apc_list":null,"apc_paid":null,"fwci":0.3487,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.60920856,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":null,"issue":null,"first_page":"266","last_page":"269"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9952999949455261,"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":0.9952999949455261,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9940999746322632,"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/T12534","display_name":"Protein Degradation and Inhibitors","score":0.9855999946594238,"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/virtual-screening","display_name":"Virtual screening","score":0.6938749551773071},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5403580665588379},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4342440962791443},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3549264073371887},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.35391563177108765},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2441711127758026},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11950373649597168}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6938749551773071},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5403580665588379},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4342440962791443},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3549264073371887},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.35391563177108765},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2441711127758026},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11950373649597168}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/bibe.2012.6399686","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bibe.2012.6399686","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2012 IEEE 12th International Conference on Bioinformatics &amp; Bioengineering (BIBE)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W197967138","https://openalex.org/W1976499671","https://openalex.org/W1981711832","https://openalex.org/W1985588649","https://openalex.org/W2027408247","https://openalex.org/W2038758364","https://openalex.org/W2051137913","https://openalex.org/W2065283382","https://openalex.org/W2067174909","https://openalex.org/W2074978477","https://openalex.org/W2077480295","https://openalex.org/W2085398335","https://openalex.org/W2102377211","https://openalex.org/W2103945336","https://openalex.org/W2106140689","https://openalex.org/W2120292247","https://openalex.org/W2128966273","https://openalex.org/W2129918994","https://openalex.org/W2150981663","https://openalex.org/W2176516200","https://openalex.org/W6679473677"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838","https://openalex.org/W2013003323","https://openalex.org/W1981076832","https://openalex.org/W2024773645","https://openalex.org/W2001717001","https://openalex.org/W2043147644"],"abstract_inverted_index":{"The":[0],"application":[1,129],"of":[2,15,21,84,88,100,130,145],"an":[3],"in-house":[4],"developed":[5],"web":[6,57],"server":[7],"called":[8],"ChemBioServer":[9,56,123],"to":[10,125,150],"the":[11,19,22,55,68,85,101,112,127,140,143,151],"filtering":[12,61],"and":[13,47,50,67,142],"selection":[14,147],"drug":[16,121],"candidates":[17],"for":[18,43,78,94],"inhibition":[20],"PI3K\u03b1":[23,106],"protein":[24],"is":[25],"presented.":[26],"1000":[27],"candidate":[28],"molecules":[29,39,104,132],"were":[30,40,65,71,91],"initially":[31],"selected":[32,93,103],"from":[33,134],"a":[34,79,135],"virtual":[35],"screening":[36],"experiment.":[37],"Those":[38],"then":[41,92],"filtered":[42],"steric":[44],"clashes,":[45],"physicochemical":[46],"toxicity":[48],"properties":[49],"grouped":[51],"into":[52],"clusters":[53,90],"using":[54],"application.":[58],"During":[59],"this":[60],"process,":[62],"400":[63],"compounds":[64],"rejected":[66],"remaining":[69],"600":[70],"clustered":[72],"in":[73,108,120],"20":[74],"different":[75],"groups,":[76],"allowing":[77],"more":[80],"efficient":[81],"visual":[82],"inspection":[83],"compounds.":[86],"Representatives":[87],"these":[89],"further":[95],"experimental":[96,152],"study.":[97],"Four":[98],"out":[99],"seven":[102],"inhibited":[105],"activity":[107],"vitro,":[109],"indicating":[110],"that":[111,148],"workflow":[113],"described":[114],"herein":[115],"can":[116],"be":[117],"successfully":[118],"applied":[119],"discovery.":[122],"proved":[124],"assist":[126],"post-processing":[128],"top-ranked":[131],"resulting":[133],"docking":[136],"exercise":[137],"by":[138],"increasing":[139],"efficiency":[141],"quality":[144],"compound":[146],"passed":[149],"test":[153],"phase.":[154]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2026-03-25T13:04:00.132906","created_date":"2025-10-10T00:00:00"}
