{"id":"https://openalex.org/W2025610812","doi":"https://doi.org/10.1021/ci2004972","title":"Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor","display_name":"Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor","publication_year":2011,"publication_date":"2011-12-14","ids":{"openalex":"https://openalex.org/W2025610812","doi":"https://doi.org/10.1021/ci2004972","mag":"2025610812","pmid":"https://pubmed.ncbi.nlm.nih.gov/22168379"},"language":"en","primary_location":{"id":"doi:10.1021/ci2004972","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci2004972","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5041227433","display_name":"R\u00f3bert Kiss","orcid":"https://orcid.org/0000-0002-2879-6325"},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"R\u00f3bert Kiss","raw_affiliation_strings":["Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051428792","display_name":"M\u00e1rk S\u00e1ndor","orcid":"https://orcid.org/0000-0001-9097-0702"},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"M\u00e1rk S\u00e1ndor","raw_affiliation_strings":["Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109993290","display_name":"Anik\u00f3 Gere","orcid":null},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Anik\u00f3 Gere","raw_affiliation_strings":["Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084469679","display_name":"Eva Marina Schmidt","orcid":"https://orcid.org/0000-0001-6577-7513"},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"\u00c9va Schmidt","raw_affiliation_strings":["Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026142517","display_name":"Gy\u00f6rgy Tibor Balogh","orcid":"https://orcid.org/0000-0001-8273-1760"},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy T. Balogh","raw_affiliation_strings":["Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018033395","display_name":"B\u00e9la Kiss","orcid":"https://orcid.org/0000-0003-3036-5345"},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"B\u00e9la Kiss","raw_affiliation_strings":["Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071142475","display_name":"L\u00e1szl\u00f3 Moln\u00e1r","orcid":"https://orcid.org/0000-0003-4535-7292"},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"L\u00e1szl\u00f3 Moln\u00e1r","raw_affiliation_strings":["Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087574034","display_name":"Christian Lemmen","orcid":"https://orcid.org/0000-0002-4264-6657"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Christian Lemmen","raw_affiliation_strings":["BioSolveIT GmbH, An der Ziegelei 79, 53757 St. Augustin, Germany","BioSolveIT GmbH, An der Ziegelei\r79, 53757 St. Augustin, Germany"],"affiliations":[{"raw_affiliation_string":"BioSolveIT GmbH, An der Ziegelei 79, 53757 St. Augustin, Germany","institution_ids":[]},{"raw_affiliation_string":"BioSolveIT GmbH, An der Ziegelei\r79, 53757 St. Augustin, Germany","institution_ids":[]}]},{"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/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy M. Keser\u0171","raw_affiliation_strings":["Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i \u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Gedeon Richter Plc, Gy\u00f6mr\u0151i\r\u00fat 19-21, H-1103 Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5041227433"],"corresponding_institution_ids":["https://openalex.org/I2808169635"],"apc_list":null,"apc_paid":null,"fwci":0.6277,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.68302494,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"52","issue":"1","first_page":"233","last_page":"242"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9991999864578247,"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":0.9945999979972839,"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/pharmacophore","display_name":"Pharmacophore","score":0.773381233215332},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5939623713493347},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5252741575241089},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.491733580827713},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.4730983078479767},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.47016045451164246},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4428275525569916},{"id":"https://openalex.org/keywords/tree","display_name":"Tree (set theory)","score":0.4323107600212097},{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.412860244512558},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3695530295372009},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.26426267623901367},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.26415756344795227},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2578917443752289},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23761135339736938},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1854535937309265},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1544640064239502},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.13270658254623413},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.08943000435829163}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.773381233215332},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5939623713493347},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5252741575241089},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.491733580827713},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.4730983078479767},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.47016045451164246},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4428275525569916},{"id":"https://openalex.org/C113174947","wikidata":"https://www.wikidata.org/wiki/Q2859736","display_name":"Tree (set theory)","level":2,"score":0.4323107600212097},{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.412860244512558},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3695530295372009},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.26426267623901367},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.26415756344795227},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2578917443752289},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23761135339736938},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1854535937309265},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1544640064239502},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.13270658254623413},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.08943000435829163},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000074040","descriptor_name":"Receptors, Histamine H4","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074040","descriptor_name":"Receptors, Histamine H4","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074040","descriptor_name":"Receptors, Histamine H4","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":"D000465","descriptor_name":"Algorithms","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011968","descriptor_name":"Receptors, Histamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011968","descriptor_name":"Receptors, Histamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011968","descriptor_name":"Receptors, Histamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017367","descriptor_name":"Selective Serotonin Reuptake Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017367","descriptor_name":"Selective Serotonin Reuptake Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017367","descriptor_name":"Selective Serotonin Reuptake Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017367","descriptor_name":"Selective Serotonin Reuptake Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017367","descriptor_name":"Selective Serotonin Reuptake Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017367","descriptor_name":"Selective Serotonin Reuptake Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018494","descriptor_name":"Histamine Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018494","descriptor_name":"Histamine Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018494","descriptor_name":"Histamine Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018494","descriptor_name":"Histamine Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018494","descriptor_name":"Histamine Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018494","descriptor_name":"Histamine Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","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":"D050486","descriptor_name":"Serotonin Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050486","descriptor_name":"Serotonin Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050486","descriptor_name":"Serotonin Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci2004972","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci2004972","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:22168379","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22168379","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}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.5799999833106995,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W1594300605","https://openalex.org/W1595350250","https://openalex.org/W1833104430","https://openalex.org/W1873978593","https://openalex.org/W1964651621","https://openalex.org/W1971313605","https://openalex.org/W1978682030","https://openalex.org/W1982060579","https://openalex.org/W1994666960","https://openalex.org/W2022486586","https://openalex.org/W2023095808","https://openalex.org/W2023867754","https://openalex.org/W2024269853","https://openalex.org/W2031372687","https://openalex.org/W2039174451","https://openalex.org/W2042349428","https://openalex.org/W2044936883","https://openalex.org/W2046148059","https://openalex.org/W2052628599","https://openalex.org/W2061031649","https://openalex.org/W2061393219","https://openalex.org/W2061516750","https://openalex.org/W2068487566","https://openalex.org/W2071406010","https://openalex.org/W2074631079","https://openalex.org/W2077627456","https://openalex.org/W2089589794","https://openalex.org/W2143141179","https://openalex.org/W2146895348","https://openalex.org/W2167977201","https://openalex.org/W2318311899","https://openalex.org/W4245602869"],"related_works":["https://openalex.org/W2978778857","https://openalex.org/W2757485447","https://openalex.org/W2320246267","https://openalex.org/W2044041242","https://openalex.org/W3122260379","https://openalex.org/W2158819124","https://openalex.org/W2896688061","https://openalex.org/W3092958825","https://openalex.org/W2812842313","https://openalex.org/W2060171382"],"abstract_inverted_index":{"Ligand-based":[0],"approaches":[1],"are":[2,32],"particularly":[3],"important":[4],"in":[5,62],"the":[6,18,30,53,63,71],"hit":[7],"identification":[8],"process":[9],"of":[10,29,49,74,126,130],"drug":[11],"discovery":[12],"when":[13,42,105],"no":[14],"structural":[15],"information":[16],"on":[17],"target":[19],"is":[20,52],"available.":[21],"Pharmacophore":[22],"descriptors":[23],"that":[24,98,142],"use":[25],"a":[26,57,108,123],"topological":[27],"representation":[28,60],"ligands":[31,141],"usually":[33],"fast":[34],"enough":[35],"to":[36,117],"screen":[37],"large":[38],"compound":[39,133],"libraries":[40],"effectively":[41,101],"seeking":[43],"novel":[44,137],"lead":[45],"candidates.":[46],"One":[47],"example":[48],"this":[50,67],"kind":[51],"Feature":[54],"Tree":[55],"descriptor,":[56],"reduced":[58],"graph":[59],"implemented":[61],"FTrees":[64,75,99,114],"software.":[65],"In":[66],"study,":[68],"we":[69],"tested":[70],"screening":[72,129],"efficiency":[73],"by":[76],"both":[77],"retrospective":[78],"and":[79,87,139],"prospective":[80],"screens":[81],"using":[82],"known":[83],"histamine":[84],"H4":[85,138],"antagonists":[86],"serotonin":[88],"transporter":[89],"(SERT)":[90],"inhibitors":[91],"as":[92,145],"query":[93],"molecules.":[94],"Our":[95],"results":[96],"demonstrate":[97],"can":[100],"find":[102],"actives.":[103],"Particularly":[104],"combined":[106],"with":[107],"subsequent":[109],"2D":[110],"fingerprint-based":[111],"diversity":[112],"selection,":[113],"was":[115],"found":[116],"be":[118],"extremely":[119],"effective":[120],"at":[121],"discovering":[122],"diverse":[124],"set":[125],"scaffolds.":[127],"Prospective":[128],"our":[131],"in-house":[132],"deck":[134],"provided":[135],"several":[136],"SERT":[140],"could":[143],"serve":[144],"suitable":[146],"starting":[147],"points":[148],"for":[149],"further":[150],"optimization.":[151]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}