{"id":"https://openalex.org/W2743595385","doi":"https://doi.org/10.1504/ijbra.2017.10006939","title":"Modelling and receptor-based virtual screening studies of GPR139","display_name":"Modelling and receptor-based virtual screening studies of GPR139","publication_year":2017,"publication_date":"2017-01-01","ids":{"openalex":"https://openalex.org/W2743595385","doi":"https://doi.org/10.1504/ijbra.2017.10006939","mag":"2743595385"},"language":"en","primary_location":{"id":"doi:10.1504/ijbra.2017.10006939","is_oa":false,"landing_page_url":"https://doi.org/10.1504/ijbra.2017.10006939","pdf_url":null,"source":{"id":"https://openalex.org/S207086575","display_name":"International Journal of Bioinformatics Research and Applications","issn_l":"1744-5485","issn":["1744-5485","1744-5493"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310317825","host_organization_name":"Inderscience Publishers","host_organization_lineage":["https://openalex.org/P4310317825"],"host_organization_lineage_names":["Inderscience Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Bioinformatics Research and Applications","raw_type":"journal-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/A5040534841","display_name":"Aman Chandra Kaushik","orcid":"https://orcid.org/0000-0001-7346-0970"},"institutions":[{"id":"https://openalex.org/I72769676","display_name":"Gautam Buddha University","ror":"https://ror.org/026cfwd52","country_code":"IN","type":"education","lineage":["https://openalex.org/I72769676"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Aman Chandra Kaushik","raw_affiliation_strings":["Department of Biotechnology, School of Biotechnology, Gautam Buddha University, Greater Noida, Uttar Pradesh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biotechnology, School of Biotechnology, Gautam Buddha University, Greater Noida, Uttar Pradesh, India","institution_ids":["https://openalex.org/I72769676"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086787416","display_name":"Shakti Sahi","orcid":"https://orcid.org/0000-0002-9931-7993"},"institutions":[{"id":"https://openalex.org/I72769676","display_name":"Gautam Buddha University","ror":"https://ror.org/026cfwd52","country_code":"IN","type":"education","lineage":["https://openalex.org/I72769676"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shakti Sahi","raw_affiliation_strings":["Department of Biotechnology, School of Biotechnology, Gautam Buddha University, Greater Noida, Uttar Pradesh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biotechnology, School of Biotechnology, Gautam Buddha University, Greater Noida, Uttar Pradesh, India","institution_ids":["https://openalex.org/I72769676"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.1122,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.51061749,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"13","issue":"3","first_page":"264","last_page":"264"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9988999962806702,"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"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9988999962806702,"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/T11460","display_name":"Analytical Methods in Pharmaceuticals","score":0.9921000003814697,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical 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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9908000230789185,"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/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.6752380132675171},{"id":"https://openalex.org/keywords/signal-transduction","display_name":"Signal transduction","score":0.5301163196563721},{"id":"https://openalex.org/keywords/oxytocin-receptor","display_name":"Oxytocin receptor","score":0.5114201903343201},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5023469924926758},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.49863147735595703},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4742166996002197},{"id":"https://openalex.org/keywords/g-protein","display_name":"G protein","score":0.4640656113624573},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.44858574867248535},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.37794822454452515},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.34462350606918335},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3189825713634491},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.2830837368965149},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.10899558663368225}],"concepts":[{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.6752380132675171},{"id":"https://openalex.org/C62478195","wikidata":"https://www.wikidata.org/wiki/Q828130","display_name":"Signal transduction","level":2,"score":0.5301163196563721},{"id":"https://openalex.org/C181612422","wikidata":"https://www.wikidata.org/wiki/Q14908140","display_name":"Oxytocin receptor","level":3,"score":0.5114201903343201},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5023469924926758},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.49863147735595703},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4742166996002197},{"id":"https://openalex.org/C80631254","wikidata":"https://www.wikidata.org/wiki/Q407438","display_name":"G protein","level":3,"score":0.4640656113624573},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.44858574867248535},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.37794822454452515},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.34462350606918335},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3189825713634491},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.2830837368965149},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.10899558663368225}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1504/ijbra.2017.10006939","is_oa":false,"landing_page_url":"https://doi.org/10.1504/ijbra.2017.10006939","pdf_url":null,"source":{"id":"https://openalex.org/S207086575","display_name":"International Journal of Bioinformatics Research and Applications","issn_l":"1744-5485","issn":["1744-5485","1744-5493"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310317825","host_organization_name":"Inderscience Publishers","host_organization_lineage":["https://openalex.org/P4310317825"],"host_organization_lineage_names":["Inderscience Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Bioinformatics Research and Applications","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3177026368","https://openalex.org/W2182722930","https://openalex.org/W2934153478","https://openalex.org/W2146699663","https://openalex.org/W4285505034","https://openalex.org/W3144022218","https://openalex.org/W2463376118","https://openalex.org/W2609050007","https://openalex.org/W2524451022","https://openalex.org/W2755831226"],"abstract_inverted_index":{"GPR139":[0,30,63,80,132],"belongs":[1],"to":[2,26,47,86,131,162],"Class":[3],"A":[4],"of":[5,17,22,62,79,119,124],"GPCRs":[6],"family":[7],"and":[8,19,44,66,74,100,110,134,153],"plays":[9],"key":[10],"role":[11],"in":[12,34,91,96],"molecular":[13],"signalling":[14,36,42],"through":[15,144],"activation":[16],"receptors":[18],"promotes":[20],"exchange":[21],"Guanosine":[23,27],"Di-phosphate":[24],"(GDP)":[25],"Tri-phosphate":[28],"(GTP).":[29],"is":[31,45],"specifically":[32],"involved":[33],"neuropeptide":[35],"pathway,":[37],"phospholipase":[38],"C-activating":[39],"G-protein-coupled":[40],"receptor":[41,133],"pathway":[43],"coupled":[46],"IP3":[48],"second":[49],"messenger":[50],"(phospholipase":[51],"C":[52],"activating).":[53],"In":[54],"this":[55],"article,":[56],"we":[57],"report":[58],"3D":[59,112],"structure":[60],"prediction":[61],"using":[64,150],"threading":[65],"ab":[67],"initio":[68],"methods.":[69],"The":[70,104,138],"models":[71],"were":[72,108,141],"validated":[73],"optimised.":[75],"Molecular":[76],"dynamics":[77],"simulation":[78],"was":[81,114],"performed":[82],"for":[83,122,158],"300":[84],"ns":[85],"investigate":[87],"the":[88,111],"dynamic":[89],"perturbations":[90],"predicted":[92],"model,":[93],"particularly":[94],"variations":[95],"seven":[97],"transmembrane":[98],"domains":[99],"active":[101,105],"site":[102,106],"residues.":[103],"residues":[107],"identified":[109],"model":[113],"screened":[115,139],"against":[116],"large":[117],"databases":[118],"chemical":[120],"libraries":[121],"identification":[123],"potential":[125],"lead":[126],"compounds":[127,140],"which":[128],"could":[129],"bind":[130],"activate":[135],"signal":[136],"transduction.":[137],"further":[142],"refined":[143],"free":[145],"binding":[146],"energy":[147],"calculations":[148],"(ΔGbind)":[149],"generalised":[151],"born":[152],"surface":[154],"area":[155],"continuum":[156],"solvation":[157],"estimating":[159],"ligand-binding":[160],"affinities":[161],"GPR139.":[163]},"counts_by_year":[{"year":2019,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}