{"id":"https://openalex.org/W4413876283","doi":"https://doi.org/10.1021/acs.jcim.5c01091","title":"Prediction of Activity and Selectivity Profiles of Sigma Receptor Ligands Using Machine Learning Approaches","display_name":"Prediction of Activity and Selectivity Profiles of Sigma Receptor Ligands Using Machine Learning Approaches","publication_year":2025,"publication_date":"2025-09-01","ids":{"openalex":"https://openalex.org/W4413876283","doi":"https://doi.org/10.1021/acs.jcim.5c01091","pmid":"https://pubmed.ncbi.nlm.nih.gov/40888353"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01091","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01091","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01091?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01091?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5027757668","display_name":"Lisa Lombardo","orcid":"https://orcid.org/0009-0003-4279-9519"},"institutions":[{"id":"https://openalex.org/I112862951","display_name":"University of Messina","ror":"https://ror.org/05ctdxz19","country_code":"IT","type":"education","lineage":["https://openalex.org/I112862951"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Lisa Lombardo","raw_affiliation_strings":["Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D\u2019Alcontres 13, I-98166 Messina, Italy","Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D'Alcontres 13, I-98166 Messina, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D\u2019Alcontres 13, I-98166 Messina, Italy","institution_ids":["https://openalex.org/I112862951"]},{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D'Alcontres 13, I-98166 Messina, Italy","institution_ids":["https://openalex.org/I112862951"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048020608","display_name":"Verena Battisti","orcid":"https://orcid.org/0000-0001-9794-366X"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Verena Battisti","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022361290","display_name":"Thierry Langer","orcid":"https://orcid.org/0000-0002-5242-1240"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Thierry Langer","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058594295","display_name":"Rosaria Gitto","orcid":"https://orcid.org/0000-0003-0002-2253"},"institutions":[{"id":"https://openalex.org/I112862951","display_name":"University of Messina","ror":"https://ror.org/05ctdxz19","country_code":"IT","type":"education","lineage":["https://openalex.org/I112862951"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Rosaria Gitto","raw_affiliation_strings":["Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D\u2019Alcontres 13, I-98166 Messina, Italy","Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D'Alcontres 13, I-98166 Messina, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D\u2019Alcontres 13, I-98166 Messina, Italy","institution_ids":["https://openalex.org/I112862951"]},{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D'Alcontres 13, I-98166 Messina, Italy","institution_ids":["https://openalex.org/I112862951"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061282282","display_name":"Laura De Luca","orcid":"https://orcid.org/0000-0003-0614-5713"},"institutions":[{"id":"https://openalex.org/I112862951","display_name":"University of Messina","ror":"https://ror.org/05ctdxz19","country_code":"IT","type":"education","lineage":["https://openalex.org/I112862951"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Laura De Luca","raw_affiliation_strings":["Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D\u2019Alcontres 13, I-98166 Messina, Italy","Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D'Alcontres 13, I-98166 Messina, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D\u2019Alcontres 13, I-98166 Messina, Italy","institution_ids":["https://openalex.org/I112862951"]},{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical and Environmental Sciences (CHIBIOFARAM), University of Messina, Viale Ferdinando D'Alcontres 13, I-98166 Messina, Italy","institution_ids":["https://openalex.org/I112862951"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5061282282"],"corresponding_institution_ids":["https://openalex.org/I112862951"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.2428052,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"18","first_page":"9697","last_page":"9712"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T13047","display_name":"Pharmacological Receptor Mechanisms and Effects","score":0.9994000196456909,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.991100013256073,"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/sigma","display_name":"Sigma","score":0.6463897824287415},{"id":"https://openalex.org/keywords/selectivity","display_name":"Selectivity","score":0.5703063011169434},{"id":"https://openalex.org/keywords/sigma-1-receptor","display_name":"Sigma-1 receptor","score":0.5464708209037781},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4569656252861023},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4421401023864746},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.4308048188686371},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3915677070617676},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3859061002731323},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3515653908252716},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2488963007926941},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.23151156306266785},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08949744701385498}],"concepts":[{"id":"https://openalex.org/C2778049214","wikidata":"https://www.wikidata.org/wiki/Q7512234","display_name":"Sigma","level":2,"score":0.6463897824287415},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.5703063011169434},{"id":"https://openalex.org/C103133801","wikidata":"https://www.wikidata.org/wiki/Q408572","display_name":"Sigma-1 receptor","level":4,"score":0.5464708209037781},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4569656252861023},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4421401023864746},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.4308048188686371},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3915677070617676},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3859061002731323},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3515653908252716},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2488963007926941},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.23151156306266785},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08949744701385498},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.5c01091","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01091","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01091?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40888353","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40888353","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:europepmc.org:11267357","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12458689","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"},{"id":"pmh:oai:pubmedcentral.nih.gov:12458689","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12458689/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.5c01091","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01091","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01091?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G240396924","display_name":null,"funder_award_id":"PRIN 201744BN5","funder_id":"https://openalex.org/F4320321873","funder_display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca"},{"id":"https://openalex.org/G3057713309","display_name":null,"funder_award_id":"DOT1314952","funder_id":"https://openalex.org/F4320321873","funder_display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca"}],"funders":[{"id":"https://openalex.org/F4320321873","display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca","ror":"https://ror.org/0166hxq48"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4413876283.pdf","grobid_xml":"https://content.openalex.org/works/W4413876283.grobid-xml"},"referenced_works_count":63,"referenced_works":["https://openalex.org/W154377515","https://openalex.org/W861925310","https://openalex.org/W964460774","https://openalex.org/W1789016606","https://openalex.org/W1970653703","https://openalex.org/W1972156862","https://openalex.org/W1975875968","https://openalex.org/W1988037271","https://openalex.org/W2009311325","https://openalex.org/W2044256586","https://openalex.org/W2056132907","https://openalex.org/W2067216985","https://openalex.org/W2073595097","https://openalex.org/W2094820073","https://openalex.org/W2096560421","https://openalex.org/W2096864392","https://openalex.org/W2119821739","https://openalex.org/W2124418349","https://openalex.org/W2146387794","https://openalex.org/W2200017991","https://openalex.org/W2295598076","https://openalex.org/W2573972992","https://openalex.org/W2582032325","https://openalex.org/W2595101650","https://openalex.org/W2791355014","https://openalex.org/W2800881825","https://openalex.org/W2900090807","https://openalex.org/W2909063104","https://openalex.org/W2911964244","https://openalex.org/W2944580877","https://openalex.org/W2947103054","https://openalex.org/W2949676527","https://openalex.org/W2999309192","https://openalex.org/W3015528277","https://openalex.org/W3029832490","https://openalex.org/W3086426037","https://openalex.org/W3095890488","https://openalex.org/W3122442460","https://openalex.org/W3125282171","https://openalex.org/W3134968392","https://openalex.org/W3151444381","https://openalex.org/W3164253088","https://openalex.org/W3194368700","https://openalex.org/W4200289210","https://openalex.org/W4239091587","https://openalex.org/W4285013635","https://openalex.org/W4285794683","https://openalex.org/W4316368946","https://openalex.org/W4361007259","https://openalex.org/W4382982819","https://openalex.org/W4385320461","https://openalex.org/W4385576721","https://openalex.org/W4392356375","https://openalex.org/W4400115393","https://openalex.org/W4400318139","https://openalex.org/W4403166955","https://openalex.org/W4403538229","https://openalex.org/W4404211777","https://openalex.org/W4405886093","https://openalex.org/W4408231122","https://openalex.org/W4411323189","https://openalex.org/W6911422139","https://openalex.org/W6930890183"],"related_works":["https://openalex.org/W1586206203","https://openalex.org/W2619424135","https://openalex.org/W2114451818","https://openalex.org/W2033566589","https://openalex.org/W2091226112","https://openalex.org/W4389154778","https://openalex.org/W4253818804","https://openalex.org/W1971344996","https://openalex.org/W2025714737","https://openalex.org/W2259231691"],"abstract_inverted_index":{"Sigma":[0],"(\u03c3)":[1],"receptors":[2],"(SRs)":[3],"have":[4],"emerged":[5],"as":[6,53,55,175],"important":[7],"therapeutic":[8,90],"targets":[9],"due":[10],"to":[11,34,119],"their":[12],"roles":[13],"in":[14,27,43,56,65,139,236],"various":[15,171],"biological":[16],"pathways.":[17],"They":[18],"are":[19],"classified":[20],"into":[21],"two":[22],"subtypes:":[23],"S1R,":[24],"primarily":[25],"distributed":[26],"the":[28,83,94,121,141,202,206,217,219,232,244],"central":[29],"nervous":[30],"system":[31],"and":[32,36,39,46,51,60,68,76,116,123,136,147,158,165,168,185,189,199,249],"related":[33],"neuroprotection":[35],"neurodegenerative":[37],"diseases,":[38],"S2R":[40,61,250],"mainly":[41],"expressed":[42],"cancer":[44],"cells":[45],"associated":[47],"with":[48,170,228],"cell":[49],"proliferation":[50],"apoptosis,":[52],"well":[54],"neurons.":[57],"Although":[58],"S1R":[59,248],"exhibit":[62],"structural":[63],"differences":[64],"receptor":[66],"architecture":[67],"assembly,":[69],"they":[70],"share":[71],"similar":[72],"binding":[73],"site":[74],"features":[75],"ligand":[77],"recognition":[78],"mechanisms.":[79],"This":[80],"similarity":[81],"underscores":[82],"importance":[84],"of":[85,98,126,205,246],"identifying":[86],"selective":[87,247],"ligands":[88],"for":[89,149,196,243],"design,":[91],"especially":[92],"given":[93],"distinct":[95,107],"physiological":[96],"functions":[97],"these":[99],"receptors.":[100],"In":[101],"this":[102],"project,":[103],"we":[104],"developed":[105],"three":[106],"machine":[108],"learning":[109],"(ML)":[110],"approaches":[111],"based":[112,223],"on":[113,224],"classification,":[114],"regression,":[115],"multiclassification":[117,221],"models":[118],"predict":[120],"activity":[122],"selectivity":[124],"profiles":[125],"SR":[127],"ligands.":[128,251],"High-quality":[129],"data":[130,142],"sets":[131,143],"were":[132,144,153,194],"curated":[133],"from":[134],"public":[135],"in-house":[137],"source;":[138],"turn,":[140],"systematically":[145],"organized":[146],"processed":[148],"each":[150],"workflow.":[151],"Models":[152],"built":[154],"using":[155],"molecular":[156],"descriptors":[157],"fingerprints,":[159],"including":[160],"Mordred,":[161],"RDKit,":[162],"ECFP4,":[163],"ECFP6,":[164],"MACCS":[166],"keys,":[167],"trained":[169],"ML":[172],"algorithms":[173],"such":[174],"extra":[176,225],"trees,":[177],"random":[178],"forest,":[179],"support":[180],"vector":[181],"machine,":[182],"<i>k</i>-nearest":[183],"neighbors,":[184],"XGBoost.":[186],"Rigorous":[187],"nested":[188],"classical":[190],"5-fold":[191],"cross-validation":[192],"protocols":[193],"applied":[195],"model":[197],"selection":[198],"validation.":[200],"At":[201],"end,":[203],"identification":[204,245],"best":[207,233],"workflow":[208],"was":[209],"performed":[210],"by":[211],"an":[212],"external":[213,237],"validation":[214],"procedure.":[215],"Among":[216],"workflows,":[218],"one-step":[220],"approach,":[222],"trees":[226],"combined":[227],"Mordred":[229],"descriptors,":[230],"showed":[231],"predictive":[234],"performance":[235],"validation,":[238],"offering":[239],"a":[240],"robust":[241],"tool":[242]},"counts_by_year":[],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
