{"id":"https://openalex.org/W2014359205","doi":"https://doi.org/10.1021/ci9004173","title":"Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity","display_name":"Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity","publication_year":2010,"publication_date":"2010-03-30","ids":{"openalex":"https://openalex.org/W2014359205","doi":"https://doi.org/10.1021/ci9004173","mag":"2014359205","pmid":"https://pubmed.ncbi.nlm.nih.gov/20353193"},"language":"en","primary_location":{"id":"doi:10.1021/ci9004173","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9004173","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/A5100456801","display_name":"Zhi Chen","orcid":"https://orcid.org/0000-0001-9173-754X"},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Zhi Chen","raw_affiliation_strings":["Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China","institution_ids":["https://openalex.org/I143593769","https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115848249","display_name":"Guanghui Tian","orcid":"https://orcid.org/0000-0002-7988-5715"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guanghui Tian","raw_affiliation_strings":["Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China","institution_ids":["https://openalex.org/I143593769","https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100422287","display_name":"Zhen Wang","orcid":"https://orcid.org/0000-0001-9450-2260"},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhen Wang","raw_affiliation_strings":["Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China","institution_ids":["https://openalex.org/I143593769","https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001392142","display_name":"Hualiang Jiang","orcid":"https://orcid.org/0000-0003-0656-6315"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hualiang Jiang","raw_affiliation_strings":["Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China","institution_ids":["https://openalex.org/I143593769","https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008792226","display_name":"Jingshan Shen","orcid":"https://orcid.org/0000-0001-9679-9934"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jingshan Shen","raw_affiliation_strings":["Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China","institution_ids":["https://openalex.org/I143593769","https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5059083216","display_name":"Weiliang Zhu","orcid":"https://orcid.org/0000-0001-6699-5299"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weiliang Zhu","raw_affiliation_strings":["Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, People\u2019s Republic of China, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, People\u2019s Republic of China","institution_ids":["https://openalex.org/I143593769","https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5100456801"],"corresponding_institution_ids":["https://openalex.org/I143593769","https://openalex.org/I19820366","https://openalex.org/I4210112820"],"apc_list":null,"apc_paid":null,"fwci":1.5892,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.819648,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"50","issue":"4","first_page":"615","last_page":"625"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12434","display_name":"Phosphodiesterase function and regulation","score":0.998199999332428,"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/T12434","display_name":"Phosphodiesterase function and regulation","score":0.998199999332428,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9976000189781189,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9840999841690063,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.9954086542129517},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8188549280166626},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6607968211174011},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.6044759750366211},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4906586706638336},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4243905544281006},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38695913553237915},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.33067256212234497},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.288094162940979},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14654549956321716},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.10451468825340271},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.07548561692237854}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9954086542129517},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8188549280166626},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6607968211174011},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.6044759750366211},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4906586706638336},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4243905544281006},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38695913553237915},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.33067256212234497},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.288094162940979},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14654549956321716},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10451468825340271},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.07548561692237854},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","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":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054703","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 4","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054703","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 4","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054703","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 4","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054703","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054703","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054703","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D058988","descriptor_name":"Phosphodiesterase 4 Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058988","descriptor_name":"Phosphodiesterase 4 Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058988","descriptor_name":"Phosphodiesterase 4 Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci9004173","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9004173","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:20353193","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20353193","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1503675511","https://openalex.org/W1602795058","https://openalex.org/W1967742674","https://openalex.org/W1971253368","https://openalex.org/W1973191530","https://openalex.org/W1979900960","https://openalex.org/W1985588649","https://openalex.org/W1991339741","https://openalex.org/W2001965102","https://openalex.org/W2018654936","https://openalex.org/W2050456292","https://openalex.org/W2052030759","https://openalex.org/W2055100052","https://openalex.org/W2058812423","https://openalex.org/W2070286718","https://openalex.org/W2082518700","https://openalex.org/W2090662888","https://openalex.org/W2096729078","https://openalex.org/W2097362827","https://openalex.org/W2101175089","https://openalex.org/W2102377211","https://openalex.org/W2119774957","https://openalex.org/W2127760066","https://openalex.org/W2128840280","https://openalex.org/W2130479394","https://openalex.org/W2133096761","https://openalex.org/W2140268969","https://openalex.org/W2151950207","https://openalex.org/W2157915773","https://openalex.org/W2160114756","https://openalex.org/W2168398937","https://openalex.org/W2172258989","https://openalex.org/W2208203352","https://openalex.org/W2329014669"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2080809815","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W3041915240","https://openalex.org/W2077097504","https://openalex.org/W2055137136","https://openalex.org/W2167386965"],"abstract_inverted_index":{"Multiple":[0],"pharmacophore":[1,36,48,55,93,132,139,163,179,186],"models":[2,37,49,56,67,133],"were":[3,38,50,68,106,127],"constructed":[4],"based":[5,89],"on":[6,90],"the":[7,35,42,72,86,91,119],"18":[8],"crystal":[9],"structures":[10],"of":[11,28,34,102],"phosphodiesterase":[12],"4":[13,101],"(PDE4)":[14],"in":[15,31,61,146,175,195],"complex":[16,161],"with":[17,80,123,171,177,197],"different":[18,54,59,124,131],"inhibitors":[19,122],"for":[20,76,167,200],"discovering":[21,202],"new":[22],"potential":[23,149],"PDE4":[24,115],"inhibitors.":[25],"After":[26],"validation":[27],"their":[29],"efficiency":[30],"screening,":[32],"10":[33,92],"confirmed":[39],"effective.":[40],"Remarkably,":[41],"hits":[43,88,150,170],"retrieved":[44],"by":[45,96,129],"these":[46,66],"effective":[47],"different,":[51],"demonstrating":[52],"that":[53,136,159],"may":[57],"have":[58],"performances":[60],"database":[62,74],"screening.":[63],"Therefore,":[64,184],"all":[65,85],"employed":[69],"to":[70],"screen":[71],"compound":[73,153,206],"SPECS":[75],"finding":[77],"potent":[78,121,169],"leads":[79],"much":[81],"structural":[82,173],"diversity.":[83],"Combining":[84],"screened":[87],"models,":[94],"followed":[95],"molecular":[97,198],"docking":[98,199],"and":[99,180],"bioassay,":[100],"53":[103],"tested":[104],"compounds":[105,204],"found":[107],"as":[108,110],"active":[109],"rolipram":[111],"(a":[112],"well":[113],"studied":[114],"inhibitor).":[116],"More":[117],"impressively,":[118],"four":[120],"chemical":[125],"scaffolds":[126],"discovered":[128],"three":[130],"separately,":[134],"suggesting":[135],"a":[137,152],"single":[138],"model-based":[140,187],"screening":[141],"might":[142],"not":[143],"be":[144,191],"efficient":[145,166],"thoroughly":[147],"identifying":[148,168],"from":[151,205],"database.":[154],"This":[155],"study":[156],"also":[157],"revealed":[158],"ligand-receptor":[160],"structure-based":[162],"is":[164],"more":[165],"great":[172],"diversity":[174],"comparison":[176],"ligand-based":[178],"similarity":[181],"search":[182],"approaches.":[183],"multiple":[185],"virtual":[188],"screenings":[189],"should":[190],"used,":[192],"if":[193],"available,":[194],"combination":[196],"fully":[201],"hit":[203],"databases.":[207]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":4}],"updated_date":"2026-02-28T09:26:25.869077","created_date":"2025-10-10T00:00:00"}