{"id":"https://openalex.org/W2293547369","doi":"https://doi.org/10.1021/acs.jcim.5b00344","title":"Protein Flexibility in Docking-Based Virtual Screening: Discovery of Novel Lymphoid-Specific Tyrosine Phosphatase Inhibitors Using Multiple Crystal Structures","display_name":"Protein Flexibility in Docking-Based Virtual Screening: Discovery of Novel Lymphoid-Specific Tyrosine Phosphatase Inhibitors Using Multiple Crystal Structures","publication_year":2015,"publication_date":"2015-09-11","ids":{"openalex":"https://openalex.org/W2293547369","doi":"https://doi.org/10.1021/acs.jcim.5b00344","mag":"2293547369","pmid":"https://pubmed.ncbi.nlm.nih.gov/26360643"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00344","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00344","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/A5038166418","display_name":"Xuben Hou","orcid":"https://orcid.org/0000-0002-8346-9001"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xuben Hou","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China"],"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032426914","display_name":"Kangshuai Li","orcid":null},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kangshuai Li","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China"],"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045686444","display_name":"Xiao Yu","orcid":"https://orcid.org/0000-0003-1119-8334"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiao Yu","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China"],"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100663030","display_name":"Jin\u2010Peng Sun","orcid":"https://orcid.org/0000-0003-3572-1580"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jin-peng Sun","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China"],"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013861294","display_name":"Hao Fang","orcid":"https://orcid.org/0000-0002-2879-5146"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Fang","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China"],"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Key Laboratory of Chemical Biology\rof Natural Products (MOE), School of Pharmacy, \u2021Department of Physiology, School\rof Medicine, and \u00a7Key Laboratory Experimental Teratology of the Ministry of Education\rand Department of Biochemistry and Molecular Biology, School of Medicine, Shandong University, Jinan, Shandong 250012, China","institution_ids":["https://openalex.org/I154099455"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5038166418"],"corresponding_institution_ids":["https://openalex.org/I154099455"],"apc_list":null,"apc_paid":null,"fwci":2.4797,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.89801702,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"55","issue":"9","first_page":"1973","last_page":"1983"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12104","display_name":"Protein Tyrosine Phosphatases","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/T12104","display_name":"Protein Tyrosine Phosphatases","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/T12387","display_name":"Galectins and Cancer Biology","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11503","display_name":"Cytokine Signaling Pathways and Interactions","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/virtual-screening","display_name":"Virtual screening","score":0.876426100730896},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.8127731680870056},{"id":"https://openalex.org/keywords/protein-tyrosine-phosphatase","display_name":"Protein tyrosine phosphatase","score":0.7145615220069885},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5921288728713989},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5472511649131775},{"id":"https://openalex.org/keywords/jurkat-cells","display_name":"Jurkat cells","score":0.5110527276992798},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.47391948103904724},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.4565742313861847},{"id":"https://openalex.org/keywords/tyrosine","display_name":"Tyrosine","score":0.30941808223724365},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.27472805976867676},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23252704739570618},{"id":"https://openalex.org/keywords/t-cell","display_name":"T cell","score":0.23117274045944214},{"id":"https://openalex.org/keywords/immunology","display_name":"Immunology","score":0.12654021382331848},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.10378941893577576}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.876426100730896},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8127731680870056},{"id":"https://openalex.org/C85528070","wikidata":"https://www.wikidata.org/wiki/Q643602","display_name":"Protein tyrosine phosphatase","level":3,"score":0.7145615220069885},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5921288728713989},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5472511649131775},{"id":"https://openalex.org/C179464577","wikidata":"https://www.wikidata.org/wiki/Q1632589","display_name":"Jurkat cells","level":4,"score":0.5110527276992798},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.47391948103904724},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4565742313861847},{"id":"https://openalex.org/C2776165026","wikidata":"https://www.wikidata.org/wiki/Q188017","display_name":"Tyrosine","level":2,"score":0.30941808223724365},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.27472805976867676},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23252704739570618},{"id":"https://openalex.org/C2776090121","wikidata":"https://www.wikidata.org/wiki/Q193529","display_name":"T cell","level":3,"score":0.23117274045944214},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.12654021382331848},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.10378941893577576},{"id":"https://openalex.org/C8891405","wikidata":"https://www.wikidata.org/wiki/Q1059","display_name":"Immune system","level":2,"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":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"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":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054596","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 22","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054596","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 22","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054596","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 22","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5b00344","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00344","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:26360643","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26360643","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":[{"score":0.75,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G6970073275","display_name":null,"funder_award_id":"NCET-12-0337","funder_id":"https://openalex.org/F4320334924","funder_display_name":"Program for New Century Excellent Talents in University"},{"id":"https://openalex.org/G6978837191","display_name":null,"funder_award_id":"IRT13028","funder_id":"https://openalex.org/F4320321106","funder_display_name":"Ministry of Education of the People's Republic of China"},{"id":"https://openalex.org/G7438540937","display_name":null,"funder_award_id":"81373281","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321106","display_name":"Ministry of Education of the People's Republic of China","ror":"https://ror.org/01mv9t934"},{"id":"https://openalex.org/F4320334924","display_name":"Program for New Century Excellent Talents in University","ror":"https://ror.org/01mv9t934"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":83,"referenced_works":["https://openalex.org/W259468590","https://openalex.org/W1963529746","https://openalex.org/W1968319881","https://openalex.org/W1969225357","https://openalex.org/W1973266090","https://openalex.org/W1973301610","https://openalex.org/W1974157350","https://openalex.org/W1979069875","https://openalex.org/W1979600197","https://openalex.org/W1979847955","https://openalex.org/W1982356260","https://openalex.org/W1985588649","https://openalex.org/W1987677365","https://openalex.org/W1990368249","https://openalex.org/W2003281617","https://openalex.org/W2005410560","https://openalex.org/W2007560426","https://openalex.org/W2008518939","https://openalex.org/W2009423060","https://openalex.org/W2010893565","https://openalex.org/W2014952106","https://openalex.org/W2015688756","https://openalex.org/W2025162481","https://openalex.org/W2026141986","https://openalex.org/W2032666584","https://openalex.org/W2037535298","https://openalex.org/W2038361288","https://openalex.org/W2039366858","https://openalex.org/W2039987684","https://openalex.org/W2041708774","https://openalex.org/W2043509228","https://openalex.org/W2043617798","https://openalex.org/W2043782165","https://openalex.org/W2049806926","https://openalex.org/W2052030759","https://openalex.org/W2056179306","https://openalex.org/W2057846043","https://openalex.org/W2058315465","https://openalex.org/W2059013803","https://openalex.org/W2060079863","https://openalex.org/W2061799302","https://openalex.org/W2063535987","https://openalex.org/W2072180710","https://openalex.org/W2072683434","https://openalex.org/W2074086911","https://openalex.org/W2074389641","https://openalex.org/W2074533136","https://openalex.org/W2074978477","https://openalex.org/W2075673943","https://openalex.org/W2077382512","https://openalex.org/W2079153029","https://openalex.org/W2084485490","https://openalex.org/W2087265576","https://openalex.org/W2089879448","https://openalex.org/W2093737637","https://openalex.org/W2097736544","https://openalex.org/W2098208486","https://openalex.org/W2103300124","https://openalex.org/W2105668062","https://openalex.org/W2110283222","https://openalex.org/W2114833790","https://openalex.org/W2115318272","https://openalex.org/W2118571345","https://openalex.org/W2122553605","https://openalex.org/W2123400222","https://openalex.org/W2128445664","https://openalex.org/W2132313892","https://openalex.org/W2132629607","https://openalex.org/W2132691537","https://openalex.org/W2141603742","https://openalex.org/W2145682943","https://openalex.org/W2146033836","https://openalex.org/W2147993766","https://openalex.org/W2154415966","https://openalex.org/W2160544821","https://openalex.org/W2161412367","https://openalex.org/W2161605421","https://openalex.org/W2162220273","https://openalex.org/W2163083473","https://openalex.org/W2171268876","https://openalex.org/W2318311899","https://openalex.org/W2331125073","https://openalex.org/W2412446857"],"related_works":["https://openalex.org/W2218604244","https://openalex.org/W2382526585","https://openalex.org/W3012234454","https://openalex.org/W3004341553","https://openalex.org/W2347232560","https://openalex.org/W2374956551","https://openalex.org/W2415620897","https://openalex.org/W2031490002","https://openalex.org/W2009569505","https://openalex.org/W2017996710"],"abstract_inverted_index":{"Incorporating":[0],"protein":[1,23,32,70,132,177,187],"flexibility":[2],"is":[3,25],"a":[4,41,58,73,77,185],"major":[5],"challenge":[6],"for":[7,62,156],"docking-based":[8,42,98,180],"virtual":[9,43,99,181],"screening.":[10,100],"With":[11],"an":[12,26,87,173],"increasing":[13],"number":[14],"of":[15,40,53,68,83,90,159,171,176],"available":[16],"crystal":[17,47],"structures,":[18],"ensemble":[19,89,175],"docking":[20],"with":[21,31],"multiple":[22,46,69],"structures":[24,48,71,92,178],"efficient":[27],"approach":[28],"to":[29,49,109],"deal":[30],"flexibility.":[33],"Herein,":[34],"we":[35],"report":[36],"the":[37,81,122,157,169],"successful":[38],"application":[39],"screen":[44],"using":[45,184],"discover":[50],"novel":[51,102,148],"inhibitors":[52,104],"lymphoid-specific":[54],"tyrosine":[55],"phosphatase":[56],"(LYP),":[57],"potential":[59],"drug":[60],"target":[61],"autoimmune":[63,164],"diseases.":[64],"The":[65],"appropriate":[66,174],"use":[67],"allowed":[72],"better":[74],"enrichment":[75],"than":[76],"single":[78,186],"structure":[79],"in":[80,97,143,163,179],"recovery":[82],"known":[84],"inhibitors.":[85],"Subsequently,":[86],"optimal":[88],"LYP":[91,103],"was":[93],"selected":[94],"and":[95,134],"used":[96],"Eight":[101],"(IC50":[105],"ranging":[106],"from":[107],"7.95":[108],"56.6":[110],"\u03bcM)":[111],"were":[112],"identified":[113],"among":[114],"23":[115],"hit":[116],"compounds.":[117],"Further":[118],"studies":[119],"demonstrated":[120,168],"that":[121],"most":[123],"active":[124],"compound":[125],"B15":[126],"possessed":[127],"some":[128],"selectivity":[129],"over":[130,183],"other":[131],"phosphatases":[133],"could":[135],"effectively":[136],"up-regulate":[137],"TCR":[138],"(T":[139],"cell":[140],"receptor)-mediated":[141],"signaling":[142],"Jurkat":[144],"T":[145],"cells.":[146],"These":[147],"hits":[149],"not":[150],"only":[151],"provided":[152],"good":[153],"starting":[154],"points":[155],"development":[158],"therapeutic":[160],"agents":[161],"useful":[162],"diseases":[165],"but":[166],"also":[167],"advantages":[170],"choosing":[172],"screening":[182],"conformation.":[188]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}