{"id":"https://openalex.org/W2064311747","doi":"https://doi.org/10.1186/1758-2946-2-s1-p49","title":"Ionotropic GABA receptors: modelling and design of selective ligands","display_name":"Ionotropic GABA receptors: modelling and design of selective ligands","publication_year":2010,"publication_date":"2010-05-01","ids":{"openalex":"https://openalex.org/W2064311747","doi":"https://doi.org/10.1186/1758-2946-2-s1-p49","mag":"2064311747"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-2-s1-p49","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-p49","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-2-S1-P49","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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","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/10.1186/1758-2946-2-S1-P49","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055921501","display_name":"Vladimir A. Palyulin","orcid":"https://orcid.org/0000-0001-8792-8386"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vladimir A Palyulin","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Department of Chemistry , Moscow State University , Moscow , Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Department of Chemistry , Moscow State University , Moscow , Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103569098","display_name":"EV Radchenko","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"EV Radchenko","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Department of Chemistry , Moscow State University , Moscow , Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Department of Chemistry , Moscow State University , Moscow , Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109177011","display_name":"DE Osolodkin","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"DE Osolodkin","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Department of Chemistry , Moscow State University , Moscow , Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Department of Chemistry , Moscow State University , Moscow , Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065577251","display_name":"Vladimir Chupakhin","orcid":"https://orcid.org/0000-0003-1097-8603"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"VI Chupakhin","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Department of Chemistry , Moscow State University , Moscow , Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Department of Chemistry , Moscow State University , Moscow , Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110177342","display_name":"\u041d.\u0421. \u0417\u0435\u0444\u0438\u0440\u043e\u0432","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"NS Zefirov","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Department of Chemistry , Moscow State University , Moscow , Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Department of Chemistry , Moscow State University , Moscow , Russia","institution_ids":["https://openalex.org/I19880235"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"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":0.11340474,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"2","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10077","display_name":"Neuroscience and Neuropharmacology Research","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10077","display_name":"Neuroscience and Neuropharmacology Research","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T13454","display_name":"Phenothiazines and Benzothiazines Synthesis and Activities","score":0.9975000023841858,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.996999979019165,"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/ionotropic-effect","display_name":"Ionotropic effect","score":0.9441373348236084},{"id":"https://openalex.org/keywords/gabaa-receptor","display_name":"GABAA receptor","score":0.7262296080589294},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7227841019630432},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.5775763392448425},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5233851671218872},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4729364216327667},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.40119513869285583},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.38211286067962646},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.2650728225708008},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19992876052856445},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15174302458763123}],"concepts":[{"id":"https://openalex.org/C115955781","wikidata":"https://www.wikidata.org/wiki/Q6063798","display_name":"Ionotropic effect","level":4,"score":0.9441373348236084},{"id":"https://openalex.org/C168258287","wikidata":"https://www.wikidata.org/wiki/Q60147","display_name":"GABAA receptor","level":3,"score":0.7262296080589294},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7227841019630432},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.5775763392448425},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5233851671218872},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4729364216327667},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40119513869285583},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.38211286067962646},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.2650728225708008},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19992876052856445},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15174302458763123},{"id":"https://openalex.org/C67018056","wikidata":"https://www.wikidata.org/wiki/Q414896","display_name":"NMDA receptor","level":3,"score":0.0},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/1758-2946-2-s1-p49","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-p49","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-2-S1-P49","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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:25dfe8e0acfa49b78c80ab39a76ed07c","is_oa":true,"landing_page_url":"https://doaj.org/article/25dfe8e0acfa49b78c80ab39a76ed07c","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 2, Iss Suppl 1, p P49 (2010)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:2867184","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2867184","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-2-s1-p49","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-p49","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-2-S1-P49","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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.4399999976158142,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2064311747.pdf","grobid_xml":"https://content.openalex.org/works/W2064311747.grobid-xml"},"referenced_works_count":5,"referenced_works":["https://openalex.org/W1973226265","https://openalex.org/W2010238789","https://openalex.org/W2016683905","https://openalex.org/W2075781352","https://openalex.org/W2337469143"],"related_works":["https://openalex.org/W2348970329","https://openalex.org/W2074153157","https://openalex.org/W1988367902","https://openalex.org/W4205229486","https://openalex.org/W2145925696","https://openalex.org/W2370319988","https://openalex.org/W2170665326","https://openalex.org/W2078569751","https://openalex.org/W2793902488","https://openalex.org/W2949864213"],"abstract_inverted_index":{"Ionotropic":[0],"GABAA":[1],"and":[2,14,26,37,54,77,116],"GABAC":[3],"receptors":[4,34],"play":[5],"an":[6],"important":[7],"role":[8],"in":[9],"the":[10,23,29,33,48,52,57,69,91,107,112,117],"operation":[11],"of":[12,32,40,56,61,97,106],"CNS":[13],"serve":[15],"as":[16,87,89],"targets":[17],"for":[18],"many":[19],"neuroactive":[20],"drugs.":[21],"Using":[22],"homology":[24],"modelling":[25,93],"molecular":[27,92],"dynamics,":[28],"3D":[30],"models":[31,63],"were":[35,43,65,82,102],"built":[36],"some":[38],"aspects":[39],"ligand-target":[41],"interactions":[42],"elucidated":[44],"[1,2].\r\n\r\nTo":[45],"better":[46],"understand":[47],"structural":[49],"factors":[50],"controlling":[51],"activity":[53],"selectivity":[55],"ligands,":[58],"a":[59,95],"series":[60],"QSAR":[62],"[3]":[64],"derived":[66],"based":[67],"on":[68],"Molecular":[70],"Field":[71],"Topology":[72],"Analysis":[73],"(MFTA)":[74],"[4],":[75],"CoMFA":[76,79],"Topomer":[78],"approaches.":[80],"They":[81],"compared":[83],"with":[84,90],"each":[85],"other":[86],"well":[88],"results.\r\n\r\nFinally,":[94],"number":[96],"potential":[98],"selective":[99],"ligand":[100],"structures":[101],"identified":[103],"by":[104],"means":[105],"virtual":[108],"screening":[109],"[5]":[110],"from":[111],"available":[113],"chemicals":[114],"databases":[115],"generated":[118],"structure":[119],"libraries.":[120]},"counts_by_year":[],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}