{"id":"https://openalex.org/W4389397490","doi":"https://doi.org/10.1021/acs.jcim.3c01636","title":"Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations","display_name":"Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations","publication_year":2023,"publication_date":"2023-12-06","ids":{"openalex":"https://openalex.org/W4389397490","doi":"https://doi.org/10.1021/acs.jcim.3c01636","pmid":"https://pubmed.ncbi.nlm.nih.gov/38054791"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01636","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01636","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/A5079126964","display_name":"Huaxin Zhou","orcid":"https://orcid.org/0000-0003-4341-0686"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210143235","display_name":"Unit\u00e9 Mat\u00e9riaux et Transformations","ror":"https://ror.org/03q99v794","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I137614889","https://openalex.org/I2279609970","https://openalex.org/I4210088668","https://openalex.org/I4210128300","https://openalex.org/I4210143235","https://openalex.org/I7454413"]},{"id":"https://openalex.org/I4391767646","display_name":"State Key Laboratory of Medicinal Chemical Biology","ror":"https://ror.org/032p70522","country_code":null,"type":"facility","lineage":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]}],"countries":["CN","FR"],"is_corresponding":false,"raw_author_name":"Huaxin Zhou","raw_affiliation_strings":["Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China","Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China"],"raw_orcid":"https://orcid.org/0000-0003-4341-0686","affiliations":[{"raw_affiliation_string":"Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China","institution_ids":["https://openalex.org/I4210143235"]},{"raw_affiliation_string":"Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058699852","display_name":"Haohao Fu","orcid":"https://orcid.org/0000-0003-0908-0046"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210143235","display_name":"Unit\u00e9 Mat\u00e9riaux et Transformations","ror":"https://ror.org/03q99v794","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I137614889","https://openalex.org/I2279609970","https://openalex.org/I4210088668","https://openalex.org/I4210128300","https://openalex.org/I4210143235","https://openalex.org/I7454413"]},{"id":"https://openalex.org/I4391767646","display_name":"State Key Laboratory of Medicinal Chemical Biology","ror":"https://ror.org/032p70522","country_code":null,"type":"facility","lineage":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]}],"countries":["CN","FR"],"is_corresponding":true,"raw_author_name":"Haohao Fu","raw_affiliation_strings":["Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China","Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China","School of Materials Science and Engineering, Smart Sensing Interdisciplinary Science Center, Nankai University, Tianjin 300350, China"],"raw_orcid":"https://orcid.org/0000-0003-0908-0046","affiliations":[{"raw_affiliation_string":"Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China","institution_ids":["https://openalex.org/I4210143235"]},{"raw_affiliation_string":"Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]},{"raw_affiliation_string":"School of Materials Science and Engineering, Smart Sensing Interdisciplinary Science Center, Nankai University, Tianjin 300350, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101639531","display_name":"Xueguang Shao","orcid":"https://orcid.org/0000-0001-5027-4382"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210143235","display_name":"Unit\u00e9 Mat\u00e9riaux et Transformations","ror":"https://ror.org/03q99v794","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I137614889","https://openalex.org/I2279609970","https://openalex.org/I4210088668","https://openalex.org/I4210128300","https://openalex.org/I4210143235","https://openalex.org/I7454413"]},{"id":"https://openalex.org/I4391767646","display_name":"State Key Laboratory of Medicinal Chemical Biology","ror":"https://ror.org/032p70522","country_code":null,"type":"facility","lineage":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]}],"countries":["CN","FR"],"is_corresponding":false,"raw_author_name":"Xueguang Shao","raw_affiliation_strings":["Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China","Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China","School of Materials Science and Engineering, Smart Sensing Interdisciplinary Science Center, Nankai University, Tianjin 300350, China"],"raw_orcid":"https://orcid.org/0000-0001-5027-4382","affiliations":[{"raw_affiliation_string":"Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China","institution_ids":["https://openalex.org/I4210143235"]},{"raw_affiliation_string":"Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]},{"raw_affiliation_string":"School of Materials Science and Engineering, Smart Sensing Interdisciplinary Science Center, Nankai University, Tianjin 300350, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010656224","display_name":"Wensheng Cai","orcid":"https://orcid.org/0000-0002-6457-7058"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210143235","display_name":"Unit\u00e9 Mat\u00e9riaux et Transformations","ror":"https://ror.org/03q99v794","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I137614889","https://openalex.org/I2279609970","https://openalex.org/I4210088668","https://openalex.org/I4210128300","https://openalex.org/I4210143235","https://openalex.org/I7454413"]},{"id":"https://openalex.org/I4391767646","display_name":"State Key Laboratory of Medicinal Chemical Biology","ror":"https://ror.org/032p70522","country_code":null,"type":"facility","lineage":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]}],"countries":["CN","FR"],"is_corresponding":true,"raw_author_name":"Wensheng Cai","raw_affiliation_strings":["Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China","Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China","School of Materials Science and Engineering, Smart Sensing Interdisciplinary Science Center, Nankai University, Tianjin 300350, China"],"raw_orcid":"https://orcid.org/0000-0002-6457-7058","affiliations":[{"raw_affiliation_string":"Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China","institution_ids":["https://openalex.org/I4210143235"]},{"raw_affiliation_string":"Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279","https://openalex.org/I4391767646"]},{"raw_affiliation_string":"School of Materials Science and Engineering, Smart Sensing Interdisciplinary Science Center, Nankai University, Tianjin 300350, China","institution_ids":["https://openalex.org/I205237279"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5010656224","https://openalex.org/A5058699852"],"corresponding_institution_ids":["https://openalex.org/I205237279","https://openalex.org/I4210143235","https://openalex.org/I4391767646"],"apc_list":null,"apc_paid":null,"fwci":3.4097,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.93179762,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"63","issue":"24","first_page":"7837","last_page":"7846"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10417","display_name":"Lung Cancer Treatments and Mutations","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2740","display_name":"Pulmonary and Respiratory Medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10417","display_name":"Lung Cancer Treatments and Mutations","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2740","display_name":"Pulmonary and Respiratory Medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T11845","display_name":"Cancer therapeutics and mechanisms","score":0.9994999766349792,"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/T10755","display_name":"HER2/EGFR in Cancer Research","score":0.9945999979972839,"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/t790m","display_name":"T790M","score":0.9142740964889526},{"id":"https://openalex.org/keywords/erlotinib","display_name":"Erlotinib","score":0.8186075091362},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.6008676290512085},{"id":"https://openalex.org/keywords/mutant","display_name":"Mutant","score":0.599726676940918},{"id":"https://openalex.org/keywords/epidermal-growth-factor-receptor","display_name":"Epidermal growth factor receptor","score":0.5808573365211487},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5359274744987488},{"id":"https://openalex.org/keywords/osimertinib","display_name":"Osimertinib","score":0.49333372712135315},{"id":"https://openalex.org/keywords/tyrosine-kinase","display_name":"Tyrosine kinase","score":0.4522547721862793},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.43349170684814453},{"id":"https://openalex.org/keywords/cancer-research","display_name":"Cancer research","score":0.40609559416770935},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3515568971633911},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2959652543067932},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2824820280075073},{"id":"https://openalex.org/keywords/gefitinib","display_name":"Gefitinib","score":0.24628576636314392},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.16900286078453064},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.10301199555397034}],"concepts":[{"id":"https://openalex.org/C2777930144","wikidata":"https://www.wikidata.org/wiki/Q25100112","display_name":"T790M","level":5,"score":0.9142740964889526},{"id":"https://openalex.org/C2778087573","wikidata":"https://www.wikidata.org/wiki/Q418369","display_name":"Erlotinib","level":4,"score":0.8186075091362},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.6008676290512085},{"id":"https://openalex.org/C143065580","wikidata":"https://www.wikidata.org/wiki/Q3285695","display_name":"Mutant","level":3,"score":0.599726676940918},{"id":"https://openalex.org/C2779438470","wikidata":"https://www.wikidata.org/wiki/Q424401","display_name":"Epidermal growth factor receptor","level":3,"score":0.5808573365211487},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5359274744987488},{"id":"https://openalex.org/C2777626846","wikidata":"https://www.wikidata.org/wiki/Q21506464","display_name":"Osimertinib","level":5,"score":0.49333372712135315},{"id":"https://openalex.org/C42362537","wikidata":"https://www.wikidata.org/wiki/Q87099740","display_name":"Tyrosine kinase","level":3,"score":0.4522547721862793},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.43349170684814453},{"id":"https://openalex.org/C502942594","wikidata":"https://www.wikidata.org/wiki/Q3421914","display_name":"Cancer research","level":1,"score":0.40609559416770935},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3515568971633911},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2959652543067932},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2824820280075073},{"id":"https://openalex.org/C2780580887","wikidata":"https://www.wikidata.org/wiki/Q417824","display_name":"Gefitinib","level":4,"score":0.24628576636314392},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.16900286078453064},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.10301199555397034}],"mesh":[{"descriptor_ui":"D000069347","descriptor_name":"Erlotinib Hydrochloride","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000069347","descriptor_name":"Erlotinib Hydrochloride","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000069347","descriptor_name":"Erlotinib Hydrochloride","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000069347","descriptor_name":"Erlotinib Hydrochloride","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000069347","descriptor_name":"Erlotinib Hydrochloride","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D000069347","descriptor_name":"Erlotinib Hydrochloride","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D000069347","descriptor_name":"Erlotinib Hydrochloride","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D000069347","descriptor_name":"Erlotinib Hydrochloride","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000188","qualifier_name":"drug therapy","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":"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":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019008","descriptor_name":"Drug Resistance, Neoplasm","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D019008","descriptor_name":"Drug Resistance, Neoplasm","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D019008","descriptor_name":"Drug Resistance, Neoplasm","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D019008","descriptor_name":"Drug Resistance, Neoplasm","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c01636","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01636","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:38054791","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38054791","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.5799999833106995}],"awards":[{"id":"https://openalex.org/G2046165159","display_name":null,"funder_award_id":"22103041","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2430845772","display_name":null,"funder_award_id":"2022YFA1305200","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G247785969","display_name":"\u57fa\u4e8e\u4eba\u5de5\u667a\u80fd\u7684\u91cd\u8981\u6027\u91c7\u6837\u65b9\u6cd5\u53ca\u5e94\u7528\u7814\u7a76","funder_award_id":"22073050","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2509717665","display_name":null,"funder_award_id":"22293030","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8063075859","display_name":null,"funder_award_id":"22174075","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8247864887","display_name":null,"funder_award_id":"020-63233010","funder_id":"https://openalex.org/F4320335787","funder_display_name":"Fundamental Research Funds for the Central Universities"},{"id":"https://openalex.org/G8919891387","display_name":null,"funder_award_id":"22373051","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/F4320335777","display_name":"National Key Research and Development Program of China","ror":null},{"id":"https://openalex.org/F4320335787","display_name":"Fundamental Research Funds for the Central Universities","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":62,"referenced_works":["https://openalex.org/W1546552389","https://openalex.org/W1976499671","https://openalex.org/W1982506332","https://openalex.org/W1986348452","https://openalex.org/W2002937040","https://openalex.org/W2003984225","https://openalex.org/W2021520922","https://openalex.org/W2035495099","https://openalex.org/W2035672721","https://openalex.org/W2070753604","https://openalex.org/W2072256473","https://openalex.org/W2072604508","https://openalex.org/W2088540000","https://openalex.org/W2133051701","https://openalex.org/W2159013299","https://openalex.org/W2160982674","https://openalex.org/W2339311613","https://openalex.org/W2400274474","https://openalex.org/W2463208053","https://openalex.org/W2530508394","https://openalex.org/W2555870966","https://openalex.org/W2563321337","https://openalex.org/W2748959367","https://openalex.org/W2761032159","https://openalex.org/W2788196490","https://openalex.org/W2790649727","https://openalex.org/W2794061572","https://openalex.org/W2883293587","https://openalex.org/W2885128148","https://openalex.org/W2903961100","https://openalex.org/W2969457089","https://openalex.org/W2969996838","https://openalex.org/W2971879199","https://openalex.org/W2975117225","https://openalex.org/W2978484973","https://openalex.org/W2982862739","https://openalex.org/W2989251275","https://openalex.org/W3040407283","https://openalex.org/W3043250176","https://openalex.org/W3046751266","https://openalex.org/W3087185067","https://openalex.org/W3089075100","https://openalex.org/W3092297806","https://openalex.org/W3128646645","https://openalex.org/W3150192782","https://openalex.org/W3158032220","https://openalex.org/W3169344512","https://openalex.org/W3177104811","https://openalex.org/W4210734941","https://openalex.org/W4211166631","https://openalex.org/W4221052422","https://openalex.org/W4281381643","https://openalex.org/W4282037383","https://openalex.org/W4283313052","https://openalex.org/W4283389995","https://openalex.org/W4285590771","https://openalex.org/W4294266228","https://openalex.org/W4295899944","https://openalex.org/W4297857921","https://openalex.org/W4311821010","https://openalex.org/W4317702934","https://openalex.org/W4387567758"],"related_works":["https://openalex.org/W2769241338","https://openalex.org/W2947332762","https://openalex.org/W2767980048","https://openalex.org/W2568236141","https://openalex.org/W4388045995","https://openalex.org/W4251535157","https://openalex.org/W4386134983","https://openalex.org/W2898593427","https://openalex.org/W4322500492","https://openalex.org/W3165064154"],"abstract_inverted_index":{"The":[0],"overexpression":[1],"or":[2],"mutation":[3],"of":[4,8,62,94,133,150,164,176],"the":[5,9,47,59,91,144,148,157,162,174],"kinase":[6,25],"domain":[7],"epidermal":[10],"growth":[11],"factor":[12],"receptor":[13],"(EGFR)":[14],"is":[15],"strongly":[16],"associated":[17],"with":[18],"non-small-cell":[19],"lung":[20],"cancer":[21],"(NSCLC).":[22],"EGFR":[23,38,71,79,85,125,128,152,168,189,200],"tyrosine":[24],"inhibitors":[26],"(TKIs)":[27],"have":[28],"proven":[29],"to":[30,69,123,167,188],"be":[31],"effective":[32],"in":[33,42,147,181],"treating":[34],"NSCLC":[35],"patients.":[36],"However,":[37],"mutations":[39],"can":[40],"result":[41],"drug":[43,55],"resistance.":[44],"To":[45],"elucidate":[46],"mechanisms":[48],"underlying":[49],"this":[50],"resistance":[51],"and":[52,75,82,102,118,127,141,178],"inform":[53],"future":[54],"development,":[56],"we":[57,171],"examined":[58],"binding":[60,92,109,121,149,163,186],"affinities":[61,93,122],"BLU-945,":[63,95],"a":[64],"recently":[65],"reported":[66],"fourth-generation":[67,100,151,165,199],"TKI,":[68],"wild-type":[70],"(EGFR":[72],"WT":[73],")":[74,81,87],"its":[76,185],"double-mutant":[77],"(L858R/T790M;":[78],"DM":[80,126],"triple-mutant":[83],"(L858R/T790M/C797S;":[84],"TM":[86,129],"forms.":[88],"We":[89,138],"compared":[90],"BLU-945":[96,117,182],"analogues,":[97],"CH7233163":[98,119],"(another":[99],"TKI),":[101],"erlotinib":[103],"(a":[104],"first-generation":[105],"TKI)":[106],"using":[107],"absolute":[108],"free":[110],"energy":[111],"calculations.":[112],"Our":[113,191],"findings":[114],"reveal":[115],"that":[116,173],"exhibit":[120],"both":[124],"stronger":[130],"than":[131],"those":[132],"erlotinib,":[134],"corroborating":[135],"experimental":[136],"data.":[137],"identified":[139],"K745":[140],"T854":[142],"as":[143],"key":[145],"residues":[146],"TKIs.":[153,201],"Electrostatic":[154],"forces":[155],"were":[156],"predominant":[158],"driving":[159],"force":[160],"for":[161,197],"TKIs":[166],"mutants.":[169,190],"Furthermore,":[170],"discovered":[172],"incorporation":[175],"piperidinol":[177],"sulfone":[179],"groups":[180],"substantially":[183],"enhanced":[184],"capacity":[187],"study":[192],"offers":[193],"valuable":[194],"theoretical":[195],"insights":[196],"optimizing":[198]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":3}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
