{"id":"https://openalex.org/W1987929041","doi":"https://doi.org/10.1021/ci500564b","title":"Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods\u2014A Case Study of Serotonin Receptors 5-HT<sub>6</sub> and 5-HT<sub>7</sub>","display_name":"Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods\u2014A Case Study of Serotonin Receptors 5-HT<sub>6</sub> and 5-HT<sub>7</sub>","publication_year":2015,"publication_date":"2015-03-25","ids":{"openalex":"https://openalex.org/W1987929041","doi":"https://doi.org/10.1021/ci500564b","mag":"1987929041","pmid":"https://pubmed.ncbi.nlm.nih.gov/25806997"},"language":"en","primary_location":{"id":"doi:10.1021/ci500564b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500564b","pdf_url":null,"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":null,"license_id":null,"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":"green","oa_url":"http://ruj.uj.edu.pl/xmlui/handle/item/14020","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5108421908","display_name":"Sabina Smusz","orcid":null},"institutions":[{"id":"https://openalex.org/I126596746","display_name":"Jagiellonian University","ror":"https://ror.org/03bqmcz70","country_code":"PL","type":"education","lineage":["https://openalex.org/I126596746"]},{"id":"https://openalex.org/I4210120768","display_name":"Maj Institute of Pharmacology","ror":"https://ror.org/0288swk05","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Sabina Smusz","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland","Faculty\rof Chemistry, Jagiellonian University, 3 Ingardena Street, 30-060 Krak\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland","institution_ids":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]},{"raw_affiliation_string":"Faculty\rof Chemistry, Jagiellonian University, 3 Ingardena Street, 30-060 Krak\u00f3w, Poland","institution_ids":["https://openalex.org/I126596746"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072327557","display_name":"Stefan Mordalski","orcid":"https://orcid.org/0000-0003-4089-6369"},"institutions":[{"id":"https://openalex.org/I4210120768","display_name":"Maj Institute of Pharmacology","ror":"https://ror.org/0288swk05","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Stefan Mordalski","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland","institution_ids":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060807124","display_name":"Jagna Witek","orcid":"https://orcid.org/0000-0003-1476-6130"},"institutions":[{"id":"https://openalex.org/I4210120768","display_name":"Maj Institute of Pharmacology","ror":"https://ror.org/0288swk05","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Jagna Witek","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland","institution_ids":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079988920","display_name":"Krzysztof Rataj","orcid":"https://orcid.org/0000-0002-9261-8152"},"institutions":[{"id":"https://openalex.org/I4210120768","display_name":"Maj Institute of Pharmacology","ror":"https://ror.org/0288swk05","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Krzysztof Rataj","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland","institution_ids":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051770991","display_name":"Rafa\u0142 Kafel","orcid":null},"institutions":[{"id":"https://openalex.org/I4210120768","display_name":"Maj Institute of Pharmacology","ror":"https://ror.org/0288swk05","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Rafa\u0142 Kafel","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland","institution_ids":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025399512","display_name":"Andrzej J. Bojarski","orcid":"https://orcid.org/0000-0003-1417-6333"},"institutions":[{"id":"https://openalex.org/I4210120768","display_name":"Maj Institute of Pharmacology","ror":"https://ror.org/0288swk05","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Andrzej J. Bojarski","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland","institution_ids":["https://openalex.org/I4210120768","https://openalex.org/I99542240"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5025399512"],"corresponding_institution_ids":["https://openalex.org/I4210120768","https://openalex.org/I99542240"],"apc_list":null,"apc_paid":null,"fwci":2.1175,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.87587853,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"55","issue":"4","first_page":"823","last_page":"832"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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/T11178","display_name":"Receptor Mechanisms and Signaling","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/T12867","display_name":"Advanced Biosensing Techniques and Applications","score":0.982200026512146,"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/docking","display_name":"Docking (animal)","score":0.8057423830032349},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6373983025550842},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6102913022041321},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.5994136929512024},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5033666491508484},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5009982585906982},{"id":"https://openalex.org/keywords/sophistication","display_name":"Sophistication","score":0.4283466637134552},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.363484263420105},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.2774745225906372},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.24447131156921387},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10416996479034424}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8057423830032349},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6373983025550842},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6102913022041321},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.5994136929512024},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5033666491508484},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5009982585906982},{"id":"https://openalex.org/C168725872","wikidata":"https://www.wikidata.org/wiki/Q991663","display_name":"Sophistication","level":2,"score":0.4283466637134552},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.363484263420105},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.2774745225906372},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.24447131156921387},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10416996479034424},{"id":"https://openalex.org/C36289849","wikidata":"https://www.wikidata.org/wiki/Q34749","display_name":"Social science","level":1,"score":0.0},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"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":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","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":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci500564b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500564b","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:25806997","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25806997","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:ruj.uj.edu.pl:item/14020","is_oa":true,"landing_page_url":"http://ruj.uj.edu.pl/xmlui/handle/item/14020","pdf_url":null,"source":{"id":"https://openalex.org/S4306401249","display_name":"Jagiellonian University Repository (Jagiellonian University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I126596746","host_organization_name":"Jagiellonian University","host_organization_lineage":["https://openalex.org/I126596746"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:ruj.uj.edu.pl:item/14020","is_oa":true,"landing_page_url":"http://ruj.uj.edu.pl/xmlui/handle/item/14020","pdf_url":null,"source":{"id":"https://openalex.org/S4306401249","display_name":"Jagiellonian University Repository (Jagiellonian University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I126596746","host_organization_name":"Jagiellonian University","host_organization_lineage":["https://openalex.org/I126596746"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[{"score":0.5099999904632568,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"},{"score":0.4099999964237213,"display_name":"Reduced inequalities","id":"https://metadata.un.org/sdg/10"}],"awards":[{"id":"https://openalex.org/G8900294601","display_name":null,"funder_award_id":"2013/09/N/NZ2/01917","funder_id":"https://openalex.org/F4320322511","funder_display_name":"Narodowe Centrum Nauki"}],"funders":[{"id":"https://openalex.org/F4320322511","display_name":"Narodowe Centrum Nauki","ror":"https://ror.org/03ha2q922"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W1495061682","https://openalex.org/W1969027187","https://openalex.org/W1972602111","https://openalex.org/W1972639869","https://openalex.org/W1973191530","https://openalex.org/W1980962873","https://openalex.org/W1985588649","https://openalex.org/W1988195734","https://openalex.org/W2002261888","https://openalex.org/W2003356525","https://openalex.org/W2011880726","https://openalex.org/W2021663918","https://openalex.org/W2038361288","https://openalex.org/W2047094503","https://openalex.org/W2047144511","https://openalex.org/W2050456292","https://openalex.org/W2059230675","https://openalex.org/W2064669765","https://openalex.org/W2065283382","https://openalex.org/W2092723276","https://openalex.org/W2093876128","https://openalex.org/W2096541451","https://openalex.org/W2104477830","https://openalex.org/W2104961861","https://openalex.org/W2114650590","https://openalex.org/W2120898782","https://openalex.org/W2127739127","https://openalex.org/W2127760066","https://openalex.org/W2128332459","https://openalex.org/W2130253098","https://openalex.org/W2133402952","https://openalex.org/W2133990480","https://openalex.org/W2143482176","https://openalex.org/W2146841526","https://openalex.org/W2152853006","https://openalex.org/W2157558738","https://openalex.org/W2158698691","https://openalex.org/W2164641162","https://openalex.org/W2169678694","https://openalex.org/W2176516200","https://openalex.org/W2320034101","https://openalex.org/W2549975402","https://openalex.org/W2911964244","https://openalex.org/W4246656072"],"related_works":["https://openalex.org/W1581147483","https://openalex.org/W4310018788","https://openalex.org/W4398796548","https://openalex.org/W2057846043","https://openalex.org/W2336040088","https://openalex.org/W2027065525","https://openalex.org/W2750247885","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2093426296"],"abstract_inverted_index":{"Molecular":[0],"docking,":[1],"despite":[2],"its":[3],"undeniable":[4],"usefulness":[5],"in":[6,18],"computer-aided":[7],"drug":[8],"design":[9],"protocols":[10],"and":[11,58,63,102,120,153],"the":[12,19,42,73,86,89,93,99,103,137],"increasing":[13],"sophistication":[14],"of":[15,21,31,45,54,75,88,95],"tools":[16],"used":[17],"prediction":[20],"ligand-protein":[22],"interaction":[23],"energies,":[24],"is":[25,49,139],"still":[26],"connected":[27],"with":[28],"a":[29,38,52,76,140],"problem":[30],"effective":[32],"results":[33,48,65],"analysis.":[34,66],"In":[35],"this":[36],"study,":[37],"novel":[39],"protocol":[40],"for":[41,130,143],"automatic":[43],"evaluation":[44],"numerous":[46],"docking":[47,90,100],"presented,":[50],"being":[51],"combination":[53],"Structural":[55],"Interaction":[56],"Fingerprints":[57],"Spectrophores":[59],"descriptors,":[60],"machine-learning":[61],"techniques,":[62],"multi-step":[64],"Such":[67],"an":[68],"approach":[69],"takes":[70],"into":[71],"consideration":[72],"performance":[74,87],"particular":[77],"learning":[78,82],"algorithm":[79,91],"(five":[80],"machine":[81],"methods":[83],"were":[84,108],"applied),":[85],"itself,":[92],"variety":[94],"conformations":[96],"returned":[97],"from":[98],"experiment,":[101],"receptor":[104,133],"structure":[105],"(homology":[106],"models":[107],"constructed":[109],"on":[110],"five":[111],"different":[112],"templates).":[113],"Evaluation":[114],"using":[115],"compounds":[116],"active":[117,152],"toward":[118],"5-HT6":[119],"5-HT7":[121],"receptors,":[122],"as":[123,125],"well":[124],"additional":[126],"analysis":[127],"carried":[128],"out":[129],"beta-2":[131],"adrenergic":[132],"ligands,":[134],"proved":[135],"that":[136],"methodology":[138],"viable":[141],"tool":[142],"supporting":[144],"virtual":[145],"screening":[146],"protocols,":[147],"enabling":[148],"proper":[149],"discrimination":[150],"between":[151],"inactive":[154],"compounds.":[155]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1}],"updated_date":"2026-07-02T09:51:11.867554","created_date":"2016-06-24T00:00:00"}
