{"id":"https://openalex.org/W4312226430","doi":"https://doi.org/10.1021/acs.jcim.2c01344","title":"High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations","display_name":"High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations","publication_year":2022,"publication_date":"2022-12-28","ids":{"openalex":"https://openalex.org/W4312226430","doi":"https://doi.org/10.1021/acs.jcim.2c01344","pmid":"https://pubmed.ncbi.nlm.nih.gov/36576351"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01344","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01344","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":true,"oa_status":"green","oa_url":"http://hdl.handle.net/2117/383723","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5015423186","display_name":"Aristarc Suri\u00f1ach","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Aristarc Suri\u00f1ach","raw_affiliation_strings":["Nostrum Biodiscovery, Av. Josep Tarradellas 8-10, 08029 Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Nostrum Biodiscovery, Av. Josep Tarradellas 8-10, 08029 Barcelona, Spain","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068241594","display_name":"Adam Hospital","orcid":"https://orcid.org/0000-0002-8291-8071"},"institutions":[{"id":"https://openalex.org/I4210122345","display_name":"Institute for Research in Biomedicine","ror":"https://ror.org/01z1gye03","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210122345","https://openalex.org/I4210132884","https://openalex.org/I4387153040"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Adam Hospital","raw_affiliation_strings":["Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I4210122345"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018775878","display_name":"Yvonne Westermaier","orcid":"https://orcid.org/0000-0002-0462-8650"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yvonne Westermaier","raw_affiliation_strings":["Nostrum Biodiscovery, Av. Josep Tarradellas 8-10, 08029 Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Nostrum Biodiscovery, Av. Josep Tarradellas 8-10, 08029 Barcelona, Spain","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054683653","display_name":"Luis Jord\u00e1","orcid":"https://orcid.org/0000-0002-9407-9703"},"institutions":[{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Luis Jord\u00e0","raw_affiliation_strings":["Barcelona Supercomputing Center (BSC), Pla\u00e7a Eusebi G\u00fcell, 1-3, Barcelona 08034, Spain"],"affiliations":[{"raw_affiliation_string":"Barcelona Supercomputing Center (BSC), Pla\u00e7a Eusebi G\u00fcell, 1-3, Barcelona 08034, Spain","institution_ids":["https://openalex.org/I9617848","https://openalex.org/I2799803557"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027819353","display_name":"Sergi Orozco-Ruiz","orcid":null},"institutions":[{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Sergi Orozco-Ruiz","raw_affiliation_strings":["Barcelona Supercomputing Center (BSC), Pla\u00e7a Eusebi G\u00fcell, 1-3, Barcelona 08034, Spain"],"affiliations":[{"raw_affiliation_string":"Barcelona Supercomputing Center (BSC), Pla\u00e7a Eusebi G\u00fcell, 1-3, Barcelona 08034, Spain","institution_ids":["https://openalex.org/I9617848","https://openalex.org/I2799803557"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084544234","display_name":"Daniel Beltr\u00e1n","orcid":null},"institutions":[{"id":"https://openalex.org/I4210122345","display_name":"Institute for Research in Biomedicine","ror":"https://ror.org/01z1gye03","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210122345","https://openalex.org/I4210132884","https://openalex.org/I4387153040"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Daniel Beltr\u00e1n","raw_affiliation_strings":["Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I4210122345"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069260772","display_name":"Francesco Colizzi","orcid":"https://orcid.org/0000-0001-5601-1452"},"institutions":[{"id":"https://openalex.org/I4210122345","display_name":"Institute for Research in Biomedicine","ror":"https://ror.org/01z1gye03","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210122345","https://openalex.org/I4210132884","https://openalex.org/I4387153040"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Francesco Colizzi","raw_affiliation_strings":["Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I4210122345"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051114531","display_name":"Pau Andrio","orcid":"https://orcid.org/0000-0003-2116-3880"},"institutions":[{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Pau Andrio","raw_affiliation_strings":["Barcelona Supercomputing Center (BSC), Pla\u00e7a Eusebi G\u00fcell, 1-3, Barcelona 08034, Spain"],"affiliations":[{"raw_affiliation_string":"Barcelona Supercomputing Center (BSC), Pla\u00e7a Eusebi G\u00fcell, 1-3, Barcelona 08034, Spain","institution_ids":["https://openalex.org/I9617848","https://openalex.org/I2799803557"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076261876","display_name":"Robert Soliva","orcid":"https://orcid.org/0000-0003-0628-4342"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Robert Soliva","raw_affiliation_strings":["Nostrum Biodiscovery, Av. Josep Tarradellas 8-10, 08029 Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Nostrum Biodiscovery, Av. Josep Tarradellas 8-10, 08029 Barcelona, Spain","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042732536","display_name":"Mart\u00ed Municoy","orcid":"https://orcid.org/0000-0003-4399-153X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mart\u00ed Municoy","raw_affiliation_strings":["Nostrum Biodiscovery, Av. Josep Tarradellas 8-10, 08029 Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Nostrum Biodiscovery, Av. Josep Tarradellas 8-10, 08029 Barcelona, Spain","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088134705","display_name":"Josep Llu\u00eds Gelp\u00ed","orcid":"https://orcid.org/0000-0002-0566-7723"},"institutions":[{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Josep Llu\u00eds Gelp\u00ed","raw_affiliation_strings":["Barcelona Supercomputing Center (BSC), Pla\u00e7a Eusebi G\u00fcell, 1-3, Barcelona 08034, Spain","Department Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona 08029, Spain"],"affiliations":[{"raw_affiliation_string":"Barcelona Supercomputing Center (BSC), Pla\u00e7a Eusebi G\u00fcell, 1-3, Barcelona 08034, Spain","institution_ids":["https://openalex.org/I9617848","https://openalex.org/I2799803557"]},{"raw_affiliation_string":"Department Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona 08029, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006399866","display_name":"Modesto Orozco","orcid":"https://orcid.org/0000-0002-8608-3278"},"institutions":[{"id":"https://openalex.org/I4210122345","display_name":"Institute for Research in Biomedicine","ror":"https://ror.org/01z1gye03","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210122345","https://openalex.org/I4210132884","https://openalex.org/I4387153040"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Modesto Orozco","raw_affiliation_strings":["Department Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona 08029, Spain","Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Department Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona 08029, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I4210122345"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":12,"corresponding_author_ids":["https://openalex.org/A5006399866"],"corresponding_institution_ids":["https://openalex.org/I4210122345","https://openalex.org/I71999127"],"apc_list":null,"apc_paid":null,"fwci":0.3044,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.61045613,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"63","issue":"1","first_page":"321","last_page":"334"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10417","display_name":"Lung Cancer Treatments and Mutations","score":0.9973999857902527,"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":0.9973999857902527,"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/T11287","display_name":"Cancer Genomics and Diagnostics","score":0.9939000010490417,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T11845","display_name":"Cancer therapeutics and mechanisms","score":0.9939000010490417,"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/epidermal-growth-factor-receptor","display_name":"Epidermal growth factor receptor","score":0.5403717756271362},{"id":"https://openalex.org/keywords/drug-resistance","display_name":"Drug resistance","score":0.5382684469223022},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5262162685394287},{"id":"https://openalex.org/keywords/mutation","display_name":"Mutation","score":0.50022292137146},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.49374231696128845},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4801577925682068},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.45889803767204285},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.4360300302505493},{"id":"https://openalex.org/keywords/sensitivity","display_name":"Sensitivity (control systems)","score":0.4225097596645355},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.38351526856422424},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3429808020591736},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.2653452754020691},{"id":"https://openalex.org/keywords/cancer","display_name":"Cancer","score":0.23413586616516113},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.2029697299003601},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.1694307029247284}],"concepts":[{"id":"https://openalex.org/C2779438470","wikidata":"https://www.wikidata.org/wiki/Q424401","display_name":"Epidermal growth factor receptor","level":3,"score":0.5403717756271362},{"id":"https://openalex.org/C114851261","wikidata":"https://www.wikidata.org/wiki/Q12147416","display_name":"Drug resistance","level":2,"score":0.5382684469223022},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5262162685394287},{"id":"https://openalex.org/C501734568","wikidata":"https://www.wikidata.org/wiki/Q42918","display_name":"Mutation","level":3,"score":0.50022292137146},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.49374231696128845},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4801577925682068},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45889803767204285},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.4360300302505493},{"id":"https://openalex.org/C21200559","wikidata":"https://www.wikidata.org/wiki/Q7451068","display_name":"Sensitivity (control systems)","level":2,"score":0.4225097596645355},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.38351526856422424},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3429808020591736},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.2653452754020691},{"id":"https://openalex.org/C121608353","wikidata":"https://www.wikidata.org/wiki/Q12078","display_name":"Cancer","level":2,"score":0.23413586616516113},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2029697299003601},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.1694307029247284},{"id":"https://openalex.org/C24326235","wikidata":"https://www.wikidata.org/wiki/Q126095","display_name":"Electronic engineering","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0}],"mesh":[{"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":"D004351","descriptor_name":"Drug Resistance","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D004351","descriptor_name":"Drug Resistance","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D004351","descriptor_name":"Drug Resistance","qualifier_ui":"Q000235","qualifier_name":"genetics","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":"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":"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":"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}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.2c01344","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01344","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:36576351","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36576351","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},{"id":"pmh:oai:digital.csic.es:10261/306258","is_oa":false,"landing_page_url":"http://hdl.handle.net/10261/306258","pdf_url":null,"source":{"id":"https://openalex.org/S4306400616","display_name":"DIGITAL.CSIC (Spanish National Research Council (CSIC))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I134820265","host_organization_name":"Consejo Superior de Investigaciones Cient\u00edficas","host_organization_lineage":["https://openalex.org/I134820265"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Postprint"},{"id":"pmh:oai:diposit.ub.edu:2445/192069","is_oa":false,"landing_page_url":"http://hdl.handle.net/2445/192069","pdf_url":null,"source":{"id":"https://openalex.org/S4306401653","display_name":"Dip\u00f2sit Digital de la Universitat de Barcelona (Universitat de Barcelona)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I71999127","host_organization_name":"Universitat de Barcelona","host_organization_lineage":["https://openalex.org/I71999127"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Articles publicats en revistes (Bioqu\u00edmica i Biomedicina Molecular)","raw_type":"info:eu-repo/semantics/acceptedVersion"},{"id":"pmh:oai:upcommons.upc.edu:2117/383723","is_oa":true,"landing_page_url":"http://hdl.handle.net/2117/383723","pdf_url":null,"source":{"id":"https://openalex.org/S4210207057","display_name":"QRU Quaderns de Recerca en Urbanisme","issn_l":"2014-9689","issn":["2014-9689","2385-6777"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/P4310322448","host_organization_name":"Q71272178","host_organization_lineage":["https://openalex.org/P4310322448"],"host_organization_lineage_names":["Q71272178"],"type":"journal"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":{"id":"pmh:oai:upcommons.upc.edu:2117/383723","is_oa":true,"landing_page_url":"http://hdl.handle.net/2117/383723","pdf_url":null,"source":{"id":"https://openalex.org/S4210207057","display_name":"QRU Quaderns de Recerca en Urbanisme","issn_l":"2014-9689","issn":["2014-9689","2385-6777"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/P4310322448","host_organization_name":"Q71272178","host_organization_lineage":["https://openalex.org/P4310322448"],"host_organization_lineage_names":["Q71272178"],"type":"journal"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},"sustainable_development_goals":[{"score":0.6200000047683716,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G6133374110","display_name":null,"funder_award_id":"ISCIII PT 17/0009/0007","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G6646822067","display_name":null,"funder_award_id":"PID2020-116620GB-I00","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G6846970787","display_name":null,"funder_award_id":"ISCIII PT 17/0009/0007","funder_id":"https://openalex.org/F4320334923","funder_display_name":"Instituto de Salud Carlos III"},{"id":"https://openalex.org/G8391840297","display_name":null,"funder_award_id":"RTI2018-096704-B-100","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"}],"funders":[{"id":"https://openalex.org/F4320321837","display_name":"Ministerio de Econom\u00eda y Competitividad","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320322121","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230"},{"id":"https://openalex.org/F4320322930","display_name":"Ministerio de Ciencia e Innovaci\u00f3n","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320334923","display_name":"Instituto de Salud Carlos III","ror":"https://ror.org/00ca2c886"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":84,"referenced_works":["https://openalex.org/W950232622","https://openalex.org/W1031578623","https://openalex.org/W1034882992","https://openalex.org/W1168671556","https://openalex.org/W1549816642","https://openalex.org/W1842992197","https://openalex.org/W1941429289","https://openalex.org/W1964217341","https://openalex.org/W1965932123","https://openalex.org/W1966694835","https://openalex.org/W1967394241","https://openalex.org/W1973529979","https://openalex.org/W1976499671","https://openalex.org/W1978498560","https://openalex.org/W1995675538","https://openalex.org/W2003360283","https://openalex.org/W2028015151","https://openalex.org/W2031142437","https://openalex.org/W2032853185","https://openalex.org/W2034269086","https://openalex.org/W2035687084","https://openalex.org/W2038682861","https://openalex.org/W2044740902","https://openalex.org/W2046732404","https://openalex.org/W2046993936","https://openalex.org/W2054881399","https://openalex.org/W2067174909","https://openalex.org/W2075771192","https://openalex.org/W2081693079","https://openalex.org/W2085344563","https://openalex.org/W2088540000","https://openalex.org/W2089258285","https://openalex.org/W2090029719","https://openalex.org/W2095724872","https://openalex.org/W2100794900","https://openalex.org/W2106882534","https://openalex.org/W2112504441","https://openalex.org/W2117692326","https://openalex.org/W2118151336","https://openalex.org/W2121906867","https://openalex.org/W2122681475","https://openalex.org/W2123943285","https://openalex.org/W2125581050","https://openalex.org/W2128307445","https://openalex.org/W2128572087","https://openalex.org/W2133051701","https://openalex.org/W2134967712","https://openalex.org/W2135507887","https://openalex.org/W2138604360","https://openalex.org/W2139447954","https://openalex.org/W2143210482","https://openalex.org/W2147993766","https://openalex.org/W2150213614","https://openalex.org/W2152006092","https://openalex.org/W2154866190","https://openalex.org/W2159013299","https://openalex.org/W2161605421","https://openalex.org/W2166261313","https://openalex.org/W2316647893","https://openalex.org/W2330799739","https://openalex.org/W2339922740","https://openalex.org/W2475308546","https://openalex.org/W2557154264","https://openalex.org/W2609082695","https://openalex.org/W2613362156","https://openalex.org/W2731784911","https://openalex.org/W2743816750","https://openalex.org/W2792692302","https://openalex.org/W2885615510","https://openalex.org/W2942360795","https://openalex.org/W2951718918","https://openalex.org/W2967710850","https://openalex.org/W2972751083","https://openalex.org/W2990010612","https://openalex.org/W2993383518","https://openalex.org/W3029661147","https://openalex.org/W3048085787","https://openalex.org/W3048848973","https://openalex.org/W3082704494","https://openalex.org/W3125756628","https://openalex.org/W3179272524","https://openalex.org/W3202287440","https://openalex.org/W3213922610","https://openalex.org/W4231350130"],"related_works":["https://openalex.org/W2912862995","https://openalex.org/W3129816939","https://openalex.org/W2101501829","https://openalex.org/W2985427592","https://openalex.org/W2003194288","https://openalex.org/W2060263731","https://openalex.org/W391093122","https://openalex.org/W4226161264","https://openalex.org/W3156186218","https://openalex.org/W4283722810"],"abstract_inverted_index":{"Mutations":[0],"in":[1,22,61,123,182],"the":[2,6,35,99,133,168],"kinase":[3,29],"domain":[4],"of":[5,15,34,37,71,101,132,135,154,167],"epidermal":[7],"growth":[8],"factor":[9],"receptor":[10],"(EGFR)":[11],"can":[12,89,128],"be":[13],"drivers":[14],"cancer":[16],"and":[17,48,126,173],"also":[18],"trigger":[19],"drug":[20,41,105,124,138],"resistance":[21],"patients":[23],"receiving":[24],"chemotherapy":[25,47],"treatment":[26],"based":[27,142],"on":[28,40,92,104,114,137,143],"inhibitors.":[30],"<i>A":[31],"priori</i>":[32],"knowledge":[33],"impact":[36,100,134],"EGFR":[38],"variants":[39,57],"sensitivity":[42],"would":[43],"help":[44],"to":[45,77,120],"optimize":[46],"design":[49],"new":[50],"drugs":[51],"that":[52,88],"are":[53,118],"effective":[54],"against":[55],"resistant":[56],"before":[58],"they":[59,127],"emerge":[60],"clinical":[62],"trials.":[63],"To":[64],"this":[65],"end,":[66],"we":[67],"explored":[68],"a":[69,94,159],"variety":[70],"<i>in":[72],"silico</i>":[73],"methods,":[74],"from":[75],"sequence-based":[76],"\"state-of-the-art\"":[78,156],"atomistic":[79],"simulations.":[80,184],"We":[81],"did":[82],"not":[83],"find":[84],"any":[85],"sequence":[86],"signal":[87],"provide":[90,110],"clues":[91],"when":[93],"drug-related":[95],"mutation":[96],"appears":[97],"or":[98],"such":[102],"mutations":[103,117,136],"activity.":[106],"Low-level":[107],"simulation":[108],"methods":[109,157],"limited":[111],"qualitative":[112],"information":[113],"regions":[115],"where":[116],"likely":[119],"cause":[121],"alterations":[122],"activity,":[125],"predict":[129],"around":[130],"70%":[131],"efficiency.":[139],"High-level":[140],"simulations":[141],"nonequilibrium":[144],"alchemical":[145],"free":[146],"energy":[147],"calculations":[148,169],"show":[149],"predictive":[150],"power.":[151],"The":[152],"integration":[153],"these":[155],"into":[158],"workflow":[160],"implementing":[161],"an":[162],"interface":[163],"for":[164,177],"parallel":[165],"distribution":[166],"allows":[170],"its":[171],"automatic":[172],"high-throughput":[174],"use,":[175],"even":[176],"researchers":[178],"with":[179],"moderate":[180],"experience":[181],"molecular":[183]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
