{"id":"https://openalex.org/W2011086960","doi":"https://doi.org/10.1021/ci1002119","title":"Computational Modeling Toward Understanding Agonist Binding on Dopamine 3","display_name":"Computational Modeling Toward Understanding Agonist Binding on Dopamine 3","publication_year":2010,"publication_date":"2010-08-09","ids":{"openalex":"https://openalex.org/W2011086960","doi":"https://doi.org/10.1021/ci1002119","mag":"2011086960","pmid":"https://pubmed.ncbi.nlm.nih.gov/20695484"},"language":"en","primary_location":{"id":"doi:10.1021/ci1002119","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci1002119","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/A5101981233","display_name":"Yaxue Zhao","orcid":null},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210123333","display_name":"Ministry of Education","ror":"https://ror.org/036nq5137","country_code":"TH","type":"government","lineage":["https://openalex.org/I4210123333"]}],"countries":["CN","TH"],"is_corresponding":true,"raw_author_name":"Yaxue Zhao","raw_affiliation_strings":["Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of"],"affiliations":[{"raw_affiliation_string":"Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of","institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210123333"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056918405","display_name":"Xuefeng L\u00fc","orcid":"https://orcid.org/0000-0002-0570-9196"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210123333","display_name":"Ministry of Education","ror":"https://ror.org/036nq5137","country_code":"TH","type":"government","lineage":["https://openalex.org/I4210123333"]}],"countries":["CN","TH"],"is_corresponding":false,"raw_author_name":"Xuefeng Lu","raw_affiliation_strings":["Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of"],"affiliations":[{"raw_affiliation_string":"Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of","institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210123333"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012092064","display_name":"Chao\u2010Yie Yang","orcid":"https://orcid.org/0000-0002-5445-0109"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210123333","display_name":"Ministry of Education","ror":"https://ror.org/036nq5137","country_code":"TH","type":"government","lineage":["https://openalex.org/I4210123333"]}],"countries":["CN","TH"],"is_corresponding":false,"raw_author_name":"Chao-yie Yang","raw_affiliation_strings":["Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of"],"affiliations":[{"raw_affiliation_string":"Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of","institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210123333"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041007255","display_name":"Zhimin Huang","orcid":"https://orcid.org/0000-0001-9230-6039"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210123333","display_name":"Ministry of Education","ror":"https://ror.org/036nq5137","country_code":"TH","type":"government","lineage":["https://openalex.org/I4210123333"]}],"countries":["CN","TH"],"is_corresponding":false,"raw_author_name":"Zhimin Huang","raw_affiliation_strings":["Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of"],"affiliations":[{"raw_affiliation_string":"Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of","institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210123333"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074542367","display_name":"Wei Fu","orcid":"https://orcid.org/0000-0002-2335-8908"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210123333","display_name":"Ministry of Education","ror":"https://ror.org/036nq5137","country_code":"TH","type":"government","lineage":["https://openalex.org/I4210123333"]}],"countries":["CN","TH"],"is_corresponding":false,"raw_author_name":"Wei Fu","raw_affiliation_strings":["Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of"],"affiliations":[{"raw_affiliation_string":"Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of","institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210123333"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210123333","display_name":"Ministry of Education","ror":"https://ror.org/036nq5137","country_code":"TH","type":"government","lineage":["https://openalex.org/I4210123333"]}],"countries":["CN","TH"],"is_corresponding":false,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of"],"affiliations":[{"raw_affiliation_string":"Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of","institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210123333"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100409987","display_name":"Jian Zhang","orcid":"https://orcid.org/0000-0002-6558-791X"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210123333","display_name":"Ministry of Education","ror":"https://ror.org/036nq5137","country_code":"TH","type":"government","lineage":["https://openalex.org/I4210123333"]}],"countries":["CN","TH"],"is_corresponding":false,"raw_author_name":"Jian Zhang","raw_affiliation_strings":["Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of"],"affiliations":[{"raw_affiliation_string":"Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China, Functional Nano & Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China, School of Pharmacy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China, Section of Molecular Biology, Division of","institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210123333"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5101981233"],"corresponding_institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210123333"],"apc_list":null,"apc_paid":null,"fwci":0.9252,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.72758978,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"50","issue":"9","first_page":"1633","last_page":"1643"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T13047","display_name":"Pharmacological Receptor Mechanisms and Effects","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10814","display_name":"Neuropeptides and Animal Physiology","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.9611852765083313},{"id":"https://openalex.org/keywords/dopamine-receptor-d3","display_name":"Dopamine receptor D3","score":0.7104164361953735},{"id":"https://openalex.org/keywords/agonist","display_name":"Agonist","score":0.7097803354263306},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.565680205821991},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5084604024887085},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5050378441810608},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.49866247177124023},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4679381251335144},{"id":"https://openalex.org/keywords/endogenous-agonist","display_name":"Endogenous agonist","score":0.4482177495956421},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.42593470215797424},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.3117508888244629},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.2646639347076416},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.21323522925376892},{"id":"https://openalex.org/keywords/dopamine-receptor","display_name":"Dopamine receptor","score":0.20938363671302795},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.18547633290290833},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12612628936767578},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.10307332873344421},{"id":"https://openalex.org/keywords/dopamine-receptor-d1","display_name":"Dopamine receptor D1","score":0.06689569354057312}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9611852765083313},{"id":"https://openalex.org/C199596767","wikidata":"https://www.wikidata.org/wiki/Q21110872","display_name":"Dopamine receptor D3","level":4,"score":0.7104164361953735},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"score":0.7097803354263306},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.565680205821991},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5084604024887085},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5050378441810608},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.49866247177124023},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4679381251335144},{"id":"https://openalex.org/C160262196","wikidata":"https://www.wikidata.org/wiki/Q5376331","display_name":"Endogenous agonist","level":5,"score":0.4482177495956421},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.42593470215797424},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.3117508888244629},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2646639347076416},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.21323522925376892},{"id":"https://openalex.org/C120069818","wikidata":"https://www.wikidata.org/wiki/Q415496","display_name":"Dopamine receptor","level":3,"score":0.20938363671302795},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.18547633290290833},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12612628936767578},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.10307332873344421},{"id":"https://openalex.org/C120750228","wikidata":"https://www.wikidata.org/wiki/Q2035393","display_name":"Dopamine receptor D1","level":4,"score":0.06689569354057312},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D050637","descriptor_name":"Receptors, Dopamine D3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D050637","descriptor_name":"Receptors, Dopamine D3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D050637","descriptor_name":"Receptors, Dopamine D3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D050637","descriptor_name":"Receptors, Dopamine D3","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050637","descriptor_name":"Receptors, Dopamine D3","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050637","descriptor_name":"Receptors, Dopamine D3","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci1002119","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci1002119","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:20695484","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20695484","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":[{"display_name":"Good health and well-being","score":0.7599999904632568,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320309652","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321881","display_name":"Shanghai Municipal Education Commission","ror":"https://ror.org/05tewj457"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W770846072","https://openalex.org/W955714066","https://openalex.org/W1825353903","https://openalex.org/W1966092598","https://openalex.org/W1966985448","https://openalex.org/W1967823110","https://openalex.org/W1968541607","https://openalex.org/W1972012028","https://openalex.org/W1972483711","https://openalex.org/W1974078504","https://openalex.org/W1977992545","https://openalex.org/W1978467277","https://openalex.org/W1980740634","https://openalex.org/W1981021420","https://openalex.org/W1985582613","https://openalex.org/W1989225023","https://openalex.org/W1993216479","https://openalex.org/W1993403967","https://openalex.org/W1994989036","https://openalex.org/W2001406669","https://openalex.org/W2003455779","https://openalex.org/W2010233441","https://openalex.org/W2011067926","https://openalex.org/W2017307344","https://openalex.org/W2023822951","https://openalex.org/W2026180033","https://openalex.org/W2027366488","https://openalex.org/W2034941411","https://openalex.org/W2035100851","https://openalex.org/W2035266068","https://openalex.org/W2036001291","https://openalex.org/W2037606383","https://openalex.org/W2037967827","https://openalex.org/W2040157443","https://openalex.org/W2043360059","https://openalex.org/W2045161202","https://openalex.org/W2048046166","https://openalex.org/W2049594295","https://openalex.org/W2050456292","https://openalex.org/W2056502598","https://openalex.org/W2065283382","https://openalex.org/W2066323118","https://openalex.org/W2067174909","https://openalex.org/W2070253210","https://openalex.org/W2070414408","https://openalex.org/W2071740908","https://openalex.org/W2078578100","https://openalex.org/W2082687019","https://openalex.org/W2084511377","https://openalex.org/W2104477830","https://openalex.org/W2128332459","https://openalex.org/W2128572087","https://openalex.org/W2149963584","https://openalex.org/W2151334055","https://openalex.org/W2161634702","https://openalex.org/W2162166182","https://openalex.org/W2163442039","https://openalex.org/W2211374225","https://openalex.org/W2246134119","https://openalex.org/W2259522204","https://openalex.org/W2395912896","https://openalex.org/W2415199359","https://openalex.org/W4239031962"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W3041915240","https://openalex.org/W2055137136","https://openalex.org/W2077097504","https://openalex.org/W2586171341","https://openalex.org/W2167386965"],"abstract_inverted_index":{"The":[0,147],"dopamine":[1],"3":[2],"(D3)":[3],"receptor":[4],"is":[5,202],"a":[6,35,186],"promising":[7],"therapeutic":[8],"target":[9],"for":[10,163,188],"the":[11,28,56,66,76,96,107,112,116,121,124,130,136,151,155,171,176,179,192,196,206],"treatment":[12],"of":[13,30,68,100,115,139,150,158,198],"nervous":[14],"system":[15],"disorders,":[16],"such":[17],"as":[18,185],"Parkinson's":[19],"disease,":[20],"and":[21,47,106,129,133,154,181,191,200],"current":[22],"research":[23],"interests":[24],"primarily":[25],"focus":[26],"on":[27,59,103],"discovery/design":[29],"potent":[31,70],"D3":[32,60,71,82,92,101,119,140,152,159],"agonists.":[33,72],"Herein,":[34],"well-designed":[36],"computational":[37],"protocol,":[38],"which":[39],"combines":[40],"pharmacophore":[41,85,108,148],"identification,":[42],"homology":[43,104],"modeling,":[44],"molecular":[45,48],"docking,":[46],"dynamics":[49],"(MD)":[50],"simulations,":[51],"was":[52],"employed":[53],"to":[54,62,118,204],"understand":[55],"agonist":[57,142,189],"binding":[58,113,126,143],"aiming":[61],"provide":[63],"insights":[64],"into":[65],"development":[67],"novel":[69],"We":[73],"(1)":[74],"identified":[75,111],"chemical":[77],"features":[78],"required":[79],"in":[80],"effective":[81],"agonists":[83,117,153],"by":[84,120],"modeling":[86,105],"based":[87,102],"upon":[88,141],"18":[89],"known":[90],"diverse":[91],"agonists;":[93],"(2)":[94],"constructed":[95],"three-dimensional":[97],"(3D)":[98],"structure":[99,157],"hypothesis;":[109],"(3)":[110],"modes":[114],"correlation":[122],"between":[123],"predicted":[125],"free":[127],"energies":[128],"experimental":[131],"values;":[132],"(4)":[134],"investigated":[135],"induced":[137],"fit":[138],"through":[144],"MD":[145,172],"simulations.":[146],"models":[149],"3D":[156],"can":[160],"be":[161],"used":[162],"either":[164],"ligand-":[165],"or":[166],"receptor-based":[167],"drug":[168],"design.":[169],"Furthermore,":[170],"simulations":[173],"further":[174],"give":[175],"insight":[177],"that":[178],"long":[180],"flexible":[182],"EL2":[183],"acts":[184],"\"door\"":[187],"binding,":[190],"\"ionic":[193],"lock\"":[194],"at":[195],"bottom":[197],"TM3":[199],"TM6":[201],"essential":[203],"transduce":[205],"activation":[207],"signal.":[208]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}