{"id":"https://openalex.org/W2973699061","doi":"https://doi.org/10.1007/s10822-019-00224-w","title":"The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study","display_name":"The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study","publication_year":2019,"publication_date":"2019-09-01","ids":{"openalex":"https://openalex.org/W2973699061","doi":"https://doi.org/10.1007/s10822-019-00224-w","mag":"2973699061","pmid":"https://pubmed.ncbi.nlm.nih.gov/31542869"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-019-00224-w","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00224-w","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00224-w.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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 Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00224-w.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063702078","display_name":"Zolt\u00e1n Orgov\u00e1n","orcid":"https://orcid.org/0000-0002-8002-3047"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Zolt\u00e1n Orgov\u00e1n","raw_affiliation_strings":["Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2, Budapest, 1117, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2, Budapest, 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078470424","display_name":"Gy\u00f6rgy G. Ferenczy","orcid":"https://orcid.org/0000-0002-5771-4616"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy G. Ferenczy","raw_affiliation_strings":["Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2, Budapest, 1117, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2, Budapest, 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022888378","display_name":"Gy\u00f6rgy M. Keser\u0171","orcid":"https://orcid.org/0000-0003-1039-7809"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"Gy\u00f6rgy M. Keser\u0171","raw_affiliation_strings":["Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2, Budapest, 1117, Hungary. gy.keseru@ttk.mta.hu","Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2, Budapest, 1117, Hungary"],"raw_orcid":"https://orcid.org/0000-0003-1039-7809","affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2, Budapest, 1117, Hungary. gy.keseru@ttk.mta.hu","institution_ids":["https://openalex.org/I80251312"]},{"raw_affiliation_string":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2, Budapest, 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5022888378"],"corresponding_institution_ids":["https://openalex.org/I80251312"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":0.6838,"has_fulltext":true,"cited_by_count":13,"citation_normalized_percentile":{"value":0.6942835,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"33","issue":"9","first_page":"787","last_page":"797"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"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":1.0,"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/T10814","display_name":"Neuropeptides and Animal Physiology","score":0.9991000294685364,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9990000128746033,"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/allosteric-regulation","display_name":"Allosteric regulation","score":0.9382697939872742},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.7853386402130127},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7274140119552612},{"id":"https://openalex.org/keywords/allosteric-modulator","display_name":"Allosteric modulator","score":0.5810038447380066},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5027470588684082},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5008537769317627},{"id":"https://openalex.org/keywords/metabotropic-glutamate-receptor","display_name":"Metabotropic glutamate receptor","score":0.4432951509952545},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.4300456643104553},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.4239062964916229},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.41685599088668823},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.40818530321121216},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.275424063205719},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2488383650779724},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.24834811687469482},{"id":"https://openalex.org/keywords/glutamate-receptor","display_name":"Glutamate receptor","score":0.15019211173057556},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.058103978633880615}],"concepts":[{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.9382697939872742},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.7853386402130127},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7274140119552612},{"id":"https://openalex.org/C2776038425","wikidata":"https://www.wikidata.org/wiki/Q2649417","display_name":"Allosteric modulator","level":4,"score":0.5810038447380066},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5027470588684082},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5008537769317627},{"id":"https://openalex.org/C49051014","wikidata":"https://www.wikidata.org/wiki/Q2033959","display_name":"Metabotropic glutamate receptor","level":4,"score":0.4432951509952545},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.4300456643104553},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.4239062964916229},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.41685599088668823},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.40818530321121216},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.275424063205719},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2488383650779724},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.24834811687469482},{"id":"https://openalex.org/C61174792","wikidata":"https://www.wikidata.org/wiki/Q420510","display_name":"Glutamate receptor","level":3,"score":0.15019211173057556},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.058103978633880615},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000648","qualifier_name":"ultrastructure","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000648","qualifier_name":"ultrastructure","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000648","qualifier_name":"ultrastructure","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":"Q000648","qualifier_name":"ultrastructure","is_major_topic":false},{"descriptor_ui":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":"Q000648","qualifier_name":"ultrastructure","is_major_topic":false},{"descriptor_ui":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":"Q000648","qualifier_name":"ultrastructure","is_major_topic":false},{"descriptor_ui":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-019-00224-w","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00224-w","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00224-w.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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 Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:31542869","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31542869","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null},{"id":"pmh:oai:europepmc.org:5798155","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6825653","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:10.1007/s10822-019-00224-w","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00224-w","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00224-w.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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 Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.8600000143051147}],"awards":[{"id":"https://openalex.org/G2739348658","display_name":null,"funder_award_id":"2017-1.2.1-NKP-2017-00002","funder_id":"https://openalex.org/F4320335908","funder_display_name":"Nemzeti Kutat\u00e1si, Fejleszt\u00e9si \u00e9s Innovaci\u00f3s Alap"},{"id":"https://openalex.org/G427163089","display_name":null,"funder_award_id":"2017-1.2.1-NKP-2017-00002","funder_id":"https://openalex.org/F4320336675","funder_display_name":"National Research, Development and Innovation Office"}],"funders":[{"id":"https://openalex.org/F4320335908","display_name":"Nemzeti Kutat\u00e1si, Fejleszt\u00e9si \u00e9s Innovaci\u00f3s Alap","ror":null},{"id":"https://openalex.org/F4320336675","display_name":"National Research, Development and Innovation Office","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2973699061.pdf","grobid_xml":"https://content.openalex.org/works/W2973699061.grobid-xml"},"referenced_works_count":52,"referenced_works":["https://openalex.org/W303043099","https://openalex.org/W1835740130","https://openalex.org/W1967249448","https://openalex.org/W1968319881","https://openalex.org/W1970231358","https://openalex.org/W1971062326","https://openalex.org/W1974880836","https://openalex.org/W1979900513","https://openalex.org/W1989497142","https://openalex.org/W1998166222","https://openalex.org/W2019933465","https://openalex.org/W2020269472","https://openalex.org/W2031168104","https://openalex.org/W2031390939","https://openalex.org/W2032676191","https://openalex.org/W2035970871","https://openalex.org/W2038772855","https://openalex.org/W2050366220","https://openalex.org/W2057846043","https://openalex.org/W2060135745","https://openalex.org/W2067601136","https://openalex.org/W2068273333","https://openalex.org/W2070128052","https://openalex.org/W2080653934","https://openalex.org/W2086729168","https://openalex.org/W2089333897","https://openalex.org/W2089877233","https://openalex.org/W2096047184","https://openalex.org/W2109254532","https://openalex.org/W2120307371","https://openalex.org/W2127760066","https://openalex.org/W2136521158","https://openalex.org/W2248951706","https://openalex.org/W2249707640","https://openalex.org/W2274383865","https://openalex.org/W2291927426","https://openalex.org/W2410339417","https://openalex.org/W2527541313","https://openalex.org/W2558999090","https://openalex.org/W2642015544","https://openalex.org/W2734336861","https://openalex.org/W2765153686","https://openalex.org/W2788583047","https://openalex.org/W2800892557","https://openalex.org/W2810768392","https://openalex.org/W2906569917","https://openalex.org/W2911446286","https://openalex.org/W2915304426","https://openalex.org/W2925181816","https://openalex.org/W2939998722","https://openalex.org/W2941787676","https://openalex.org/W2953960635"],"related_works":["https://openalex.org/W2609050007","https://openalex.org/W3011298851","https://openalex.org/W3180887190","https://openalex.org/W2320211095","https://openalex.org/W4224216382","https://openalex.org/W3195483439","https://openalex.org/W2308164565","https://openalex.org/W2017996710","https://openalex.org/W2968756243","https://openalex.org/W2469814273"],"abstract_inverted_index":{"Abstract":[0],"Stabilizing":[1],"unique":[2],"receptor":[3,69,84],"conformations,":[4],"allosteric":[5,38,86,159],"modulators":[6,160],"of":[7,62,66,81,91,99,106,121,145],"G-protein":[8],"coupled":[9],"receptors":[10],"(GPCRs)":[11],"might":[12],"open":[13],"novel":[14],"treatment":[15],"options":[16],"due":[17],"to":[18,115,152],"their":[19,23],"new":[20],"pharmacological":[21],"action,":[22],"enhanced":[24],"specificity":[25],"and":[26,31,40,55,103,124],"selectivity":[27],"in":[28,50,78,127],"both":[29],"binding":[30,34,80,129],"signaling.":[32],"Ligand":[33],"occurs":[35],"at":[36],"intrahelical":[37,158],"sites":[39],"involves":[41],"significant":[42],"induced":[43],"fit":[44],"effects":[45,77],"that":[46,96,141],"include":[47],"conformational":[48],"changes":[49],"the":[51,60,79,97,104,137],"local":[52],"protein":[53,101,125],"environment":[54],"water":[56,108,122],"networks.":[57],"Based":[58],"on":[59],"analysis":[61],"available":[63],"crystal":[64],"structures":[65,102],"metabotropic":[67],"glutamate":[68],"5":[70,72,83],"(mGlu":[71],")":[73],"we":[74],"investigated":[75],"these":[76],"mGlu":[82],"negative":[85],"modulators.":[87],"A":[88],"large":[89],"set":[90],"retrospective":[92],"virtual":[93,111],"screens":[94],"revealed":[95],"use":[98],"multiple":[100],"inclusion":[105],"selected":[107],"molecules":[109,123],"improves":[110],"screening":[112],"performance":[113],"compared":[114],"conventional":[116],"docking":[117,139],"strategies.":[118],"The":[119],"role":[120],"flexibility":[126],"ligand":[128],"can":[130],"be":[131,153],"taken":[132],"into":[133],"account":[134],"efficiently":[135],"by":[136],"proposed":[138],"protocol":[140,149],"provided":[142],"reasonable":[143],"enrichment":[144],"true":[146],"positives.":[147],"This":[148],"is":[150],"expected":[151],"useful":[154],"also":[155],"for":[156,161],"identifying":[157],"other":[162],"GPCR":[163],"targets.":[164]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}