{"id":"https://openalex.org/W4409665106","doi":"https://doi.org/10.1021/acs.jcim.4c01400","title":"Rational Computational Workflow for Structure-Guided Discovery of a Novel USP7 Inhibitor","display_name":"Rational Computational Workflow for Structure-Guided Discovery of a Novel USP7 Inhibitor","publication_year":2025,"publication_date":"2025-04-22","ids":{"openalex":"https://openalex.org/W4409665106","doi":"https://doi.org/10.1021/acs.jcim.4c01400","pmid":"https://pubmed.ncbi.nlm.nih.gov/40263111"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01400","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01400","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/A5050958978","display_name":"Mitul Srivastava","orcid":null},"institutions":[{"id":"https://openalex.org/I2801880299","display_name":"Translational Health Science and Technology Institute","ror":"https://ror.org/01qjqvr92","country_code":"IN","type":"government","lineage":["https://openalex.org/I2799351866","https://openalex.org/I2801880299","https://openalex.org/I4210134808"]},{"id":"https://openalex.org/I39238937","display_name":"Delhi Pharmaceutical Science and Research University","ror":"https://ror.org/022akpv96","country_code":"IN","type":"education","lineage":["https://openalex.org/I39238937"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Mitul Srivastava","raw_affiliation_strings":["Computational Biophysics and CADD Group, Computational and Mathematical Biology Centre (CMBC)","Delhi Pharmaceutical Sciences and Research University (DPSRU)","Translational Health Science and Technology Institute (THSTI)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Biophysics and CADD Group, Computational and Mathematical Biology Centre (CMBC)","institution_ids":[]},{"raw_affiliation_string":"Delhi Pharmaceutical Sciences and Research University (DPSRU)","institution_ids":["https://openalex.org/I39238937"]},{"raw_affiliation_string":"Translational Health Science and Technology Institute (THSTI)","institution_ids":["https://openalex.org/I2801880299"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079541003","display_name":"Deepika Kumari","orcid":"https://orcid.org/0000-0002-0213-9984"},"institutions":[{"id":"https://openalex.org/I2801880299","display_name":"Translational Health Science and Technology Institute","ror":"https://ror.org/01qjqvr92","country_code":"IN","type":"government","lineage":["https://openalex.org/I2799351866","https://openalex.org/I2801880299","https://openalex.org/I4210134808"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Deepika Kumari","raw_affiliation_strings":["Computational Biophysics and CADD Group, Computational and Mathematical Biology Centre (CMBC)","Translational Health Science and Technology Institute (THSTI)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Biophysics and CADD Group, Computational and Mathematical Biology Centre (CMBC)","institution_ids":[]},{"raw_affiliation_string":"Translational Health Science and Technology Institute (THSTI)","institution_ids":["https://openalex.org/I2801880299"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084442692","display_name":"Sushanta Majumder","orcid":"https://orcid.org/0000-0002-1382-7571"},"institutions":[{"id":"https://openalex.org/I4210094671","display_name":"Regional Centre for Biotechnology","ror":"https://ror.org/00nc5f834","country_code":"IN","type":"government","lineage":["https://openalex.org/I4210094671"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sushanta Majumder","raw_affiliation_strings":["Laboratory of Functional Proteomics","Regional Centre for Biotechnology, NCR Biotech Science Cluster"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Functional Proteomics","institution_ids":[]},{"raw_affiliation_string":"Regional Centre for Biotechnology, NCR Biotech Science Cluster","institution_ids":["https://openalex.org/I4210094671"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072296425","display_name":"Nitu Singh","orcid":null},"institutions":[{"id":"https://openalex.org/I4210094671","display_name":"Regional Centre for Biotechnology","ror":"https://ror.org/00nc5f834","country_code":"IN","type":"government","lineage":["https://openalex.org/I4210094671"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Nitu Singh","raw_affiliation_strings":["Laboratory of Functional Proteomics","Regional Centre for Biotechnology, NCR Biotech Science Cluster"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Functional Proteomics","institution_ids":[]},{"raw_affiliation_string":"Regional Centre for Biotechnology, NCR Biotech Science Cluster","institution_ids":["https://openalex.org/I4210094671"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014295007","display_name":"Rajani Mathur","orcid":"https://orcid.org/0000-0001-8566-652X"},"institutions":[{"id":"https://openalex.org/I39238937","display_name":"Delhi Pharmaceutical Science and Research University","ror":"https://ror.org/022akpv96","country_code":"IN","type":"education","lineage":["https://openalex.org/I39238937"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rajani Mathur","raw_affiliation_strings":["Delhi Institute of Pharmaceutical Sciences and Research (DIPSAR)","Delhi Pharmaceutical Sciences and Research University (DPSRU)"],"raw_orcid":"https://orcid.org/0000-0001-8566-652X","affiliations":[{"raw_affiliation_string":"Delhi Institute of Pharmaceutical Sciences and Research (DIPSAR)","institution_ids":["https://openalex.org/I39238937"]},{"raw_affiliation_string":"Delhi Pharmaceutical Sciences and Research University (DPSRU)","institution_ids":["https://openalex.org/I39238937"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086881458","display_name":"Tushar Kanti Maiti","orcid":"https://orcid.org/0000-0003-4721-827X"},"institutions":[{"id":"https://openalex.org/I4210094671","display_name":"Regional Centre for Biotechnology","ror":"https://ror.org/00nc5f834","country_code":"IN","type":"government","lineage":["https://openalex.org/I4210094671"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Tushar Kanti Maiti","raw_affiliation_strings":["Laboratory of Functional Proteomics","Regional Centre for Biotechnology, NCR Biotech Science Cluster"],"raw_orcid":"https://orcid.org/0000-0003-4721-827X","affiliations":[{"raw_affiliation_string":"Laboratory of Functional Proteomics","institution_ids":[]},{"raw_affiliation_string":"Regional Centre for Biotechnology, NCR Biotech Science Cluster","institution_ids":["https://openalex.org/I4210094671"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000386663","display_name":"Ajay Kumar","orcid":"https://orcid.org/0000-0002-5312-9823"},"institutions":[{"id":"https://openalex.org/I2801880299","display_name":"Translational Health Science and Technology Institute","ror":"https://ror.org/01qjqvr92","country_code":"IN","type":"government","lineage":["https://openalex.org/I2799351866","https://openalex.org/I2801880299","https://openalex.org/I4210134808"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Ajay Kumar","raw_affiliation_strings":["Computational Biophysics and CADD Group, Computational and Mathematical Biology Centre (CMBC)","Translational Health Science and Technology Institute (THSTI)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Biophysics and CADD Group, Computational and Mathematical Biology Centre (CMBC)","institution_ids":[]},{"raw_affiliation_string":"Translational Health Science and Technology Institute (THSTI)","institution_ids":["https://openalex.org/I2801880299"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035806483","display_name":"Shailendra Asthana","orcid":"https://orcid.org/0000-0002-6143-7500"},"institutions":[{"id":"https://openalex.org/I2801880299","display_name":"Translational Health Science and Technology Institute","ror":"https://ror.org/01qjqvr92","country_code":"IN","type":"government","lineage":["https://openalex.org/I2799351866","https://openalex.org/I2801880299","https://openalex.org/I4210134808"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Shailendra Asthana","raw_affiliation_strings":["Computational Biophysics and CADD Group, Computational and Mathematical Biology Centre (CMBC)","Translational Health Science and Technology Institute (THSTI)"],"raw_orcid":"https://orcid.org/0000-0002-6143-7500","affiliations":[{"raw_affiliation_string":"Computational Biophysics and CADD Group, Computational and Mathematical Biology Centre (CMBC)","institution_ids":[]},{"raw_affiliation_string":"Translational Health Science and Technology Institute (THSTI)","institution_ids":["https://openalex.org/I2801880299"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5000386663","https://openalex.org/A5035806483"],"corresponding_institution_ids":["https://openalex.org/I2801880299"],"apc_list":null,"apc_paid":null,"fwci":2.0369,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.86024371,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"65","issue":"9","first_page":"4468","last_page":"4487"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11041","display_name":"Ubiquitin and proteasome pathways","score":0.9884999990463257,"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/T11041","display_name":"Ubiquitin and proteasome pathways","score":0.9884999990463257,"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/T12827","display_name":"Biochemical and Molecular Research","score":0.9003000259399414,"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/workflow","display_name":"Workflow","score":0.7058735489845276},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5687026381492615},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.48390302062034607},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.39728331565856934},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.34179508686065674},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.14202362298965454},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11421144008636475},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.10091295838356018}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7058735489845276},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5687026381492615},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.48390302062034607},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.39728331565856934},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34179508686065674},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.14202362298965454},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11421144008636475},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10091295838356018}],"mesh":[{"descriptor_ui":"D000076084","descriptor_name":"Ubiquitin-Specific Peptidase 7","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000076084","descriptor_name":"Ubiquitin-Specific Peptidase 7","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000076084","descriptor_name":"Ubiquitin-Specific Peptidase 7","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000076084","descriptor_name":"Ubiquitin-Specific Peptidase 7","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000076084","descriptor_name":"Ubiquitin-Specific Peptidase 7","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000076084","descriptor_name":"Ubiquitin-Specific Peptidase 7","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"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":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c01400","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01400","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:40263111","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40263111","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":[{"id":"https://openalex.org/F4320320717","display_name":"Department of Biotechnology, Ministry of Science and Technology, India","ror":"https://ror.org/03tjsyq23"},{"id":"https://openalex.org/F4320331005","display_name":"Translational Health Science and Technology Institute","ror":"https://ror.org/01qjqvr92"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W1615043005","https://openalex.org/W1972336887","https://openalex.org/W1978733464","https://openalex.org/W1985588649","https://openalex.org/W2006926781","https://openalex.org/W2018513098","https://openalex.org/W2020956067","https://openalex.org/W2026501736","https://openalex.org/W2027423337","https://openalex.org/W2027603142","https://openalex.org/W2029667189","https://openalex.org/W2031168104","https://openalex.org/W2031857756","https://openalex.org/W2037239543","https://openalex.org/W2049940924","https://openalex.org/W2051381895","https://openalex.org/W2070594423","https://openalex.org/W2074545297","https://openalex.org/W2075369230","https://openalex.org/W2082015682","https://openalex.org/W2094362595","https://openalex.org/W2094977219","https://openalex.org/W2095424116","https://openalex.org/W2095719702","https://openalex.org/W2106633782","https://openalex.org/W2106969933","https://openalex.org/W2129410094","https://openalex.org/W2140247386","https://openalex.org/W2159068817","https://openalex.org/W2162648910","https://openalex.org/W2163620766","https://openalex.org/W2222589778","https://openalex.org/W2301183539","https://openalex.org/W2310322011","https://openalex.org/W2379073606","https://openalex.org/W2381681988","https://openalex.org/W2404280981","https://openalex.org/W2470899874","https://openalex.org/W2519390626","https://openalex.org/W2560007524","https://openalex.org/W2560885607","https://openalex.org/W2766422151","https://openalex.org/W2768112882","https://openalex.org/W2772653075","https://openalex.org/W2788145402","https://openalex.org/W2792636389","https://openalex.org/W2883799065","https://openalex.org/W2893033037","https://openalex.org/W2943380091","https://openalex.org/W2953769571","https://openalex.org/W2999504224","https://openalex.org/W3004822278","https://openalex.org/W3007039960","https://openalex.org/W3014707239","https://openalex.org/W3015363152","https://openalex.org/W3016569773","https://openalex.org/W3024835017","https://openalex.org/W3130455724","https://openalex.org/W3158389098","https://openalex.org/W3181201684","https://openalex.org/W3195715211","https://openalex.org/W3212709052","https://openalex.org/W4210713336","https://openalex.org/W4232448324","https://openalex.org/W4283269200","https://openalex.org/W4291019727","https://openalex.org/W4291214723","https://openalex.org/W4309391087","https://openalex.org/W4310497553","https://openalex.org/W4319983290","https://openalex.org/W4387108198","https://openalex.org/W4389627571"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2013003323","https://openalex.org/W1981076832","https://openalex.org/W2024773645","https://openalex.org/W2001717001","https://openalex.org/W2043147644"],"abstract_inverted_index":{"Rationally":[0],"applied,":[1],"structurally":[2],"guided":[3],"computational":[4,27,187],"methods":[5],"hold":[6],"the":[7,17,36,45,77,129,160,165,190,201,231],"promise":[8],"of":[9,20,47,115,136,145,194,206,218,233],"identifying":[10],"potent":[11,108],"and":[12,34,54,96,152,164,185,192,203,221],"distinct":[13,142],"chemotypes":[14],"while":[15],"enabling":[16],"precise":[18],"targeting":[19],"structural":[21,38],"determinants.":[22],"Here,":[23],"we":[24],"implemented":[25],"a":[26,101,107,141,175,183,195],"workflow":[28],"combining":[29],"insights":[30],"from":[31,40],"cocrystal":[32,134],"poses":[33],"monitoring":[35],"dynamical":[37],"determinants":[39,224],"our":[41,180,216],"previous":[42],"studies":[43],"for":[44,189,230],"identification":[46,202],"potential":[48],"candidates":[49],"against":[50,208],"USP7.":[51,118,209],"We":[52],"identified":[53],"tested":[55],"several":[56],"diverse":[57],"chemical":[58,79],"scaffolds,":[59],"which":[60,147,168],"underwent":[61],"in":[62,88,128],"vitro":[63],"validation":[64],"across":[65,92],"six":[66],"cancer":[67,89],"cell":[68,90,94],"lines.":[69],"Among":[70],"these":[71],"hits,":[72],"compound":[73],"M15,":[74,146],"belonging":[75],"to":[76,104],"benzothiazole":[78],"class,":[80],"exhibited":[81,121],"remarkable":[82],"anticancer":[83,109],"activities,":[84],"demonstrating":[85],"dose-dependent":[86],"reduction":[87],"viability":[91],"all":[93],"lines":[95],"indicating":[97],"that":[98],"it":[99],"is":[100],"promising":[102,228],"candidate":[103],"explore":[105],"as":[106,126,174],"drug.":[110],"Biophysical":[111],"binding":[112,114,143],"confirms":[113],"M15":[116,119,157,207],"on":[117],"also":[120,226],"certain":[122],"USP7":[123,138,219],"inhibitory":[124],"activity,":[125],"observed":[127],"enzymatic":[130],"assay.":[131],"A":[132],"comparative":[133],"mining":[135],"reported":[137],"inhibitors":[139],"unveiled":[140],"mode":[144],"nicely":[148],"cross-corroborated":[149],"with":[150],"MD":[151],"binding-pose":[153],"metadynamics":[154],"simulations.":[155],"Notably,":[156],"occupies":[158],"both":[159],"determinants,":[161],"i.e.,":[162],"BL1":[163],"allosteric":[166],"checkpoint,":[167],"has":[169],"not":[170,213],"yet":[171],"been":[172],"underscored":[173],"druggable":[176],"site.":[177],"In":[178],"essence,":[179],"study":[181],"presents":[182],"robust":[184],"multifaceted":[186],"method":[188],"discovery":[191,232],"characterization":[193],"novel":[196],"inhibitor":[197],"scaffold,":[198],"exemplified":[199],"by":[200],"mechanistic":[204,223],"elucidation":[205],"This":[210],"integrated":[211],"approach":[212],"only":[214],"advances":[215],"understanding":[217],"inhibition":[220],"underscores":[222],"but":[225],"offers":[227],"avenues":[229],"target-specific":[234],"therapeutic":[235],"intervention.":[236]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2}],"updated_date":"2026-07-30T17:31:21.811387","created_date":"2025-10-10T00:00:00"}
