{"id":"https://openalex.org/W7116923450","doi":"https://doi.org/10.1021/acs.jcim.5c01952","title":"Natural Product-like Fragments Unlock Novel Chemotypes for a Kinase Target\u2500Exploring Options beyond the Flatland","display_name":"Natural Product-like Fragments Unlock Novel Chemotypes for a Kinase Target\u2500Exploring Options beyond the Flatland","publication_year":2025,"publication_date":"2025-12-22","ids":{"openalex":"https://openalex.org/W7116923450","doi":"https://doi.org/10.1021/acs.jcim.5c01952","pmid":"https://pubmed.ncbi.nlm.nih.gov/41430555"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01952","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01952","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01952?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01952?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5093423300","display_name":"Anna Santura","orcid":"https://orcid.org/0000-0002-0616-1169"},"institutions":[{"id":"https://openalex.org/I197323543","display_name":"Johannes Gutenberg University Mainz","ror":"https://ror.org/023b0x485","country_code":"DE","type":"education","lineage":["https://openalex.org/I197323543"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Anna Santura","raw_affiliation_strings":["Johannes Gutenberg University Mainz, Department of Chemistry, Duesbergweg 10\u221214, Mainz 55128, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Johannes Gutenberg University Mainz, Department of Chemistry, Duesbergweg 10\u221214, Mainz 55128, Germany","institution_ids":["https://openalex.org/I197323543"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103838655","display_name":"J. J. M\u00fcller","orcid":null},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Janis M\u00fcller","raw_affiliation_strings":["CrystalsFirst GmbH, Marbacher Weg 6, Marburg 35037, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CrystalsFirst GmbH, Marbacher Weg 6, Marburg 35037, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121116782","display_name":"Madita Wolter","orcid":null},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Madita Wolter","raw_affiliation_strings":["CrystalsFirst GmbH, Marbacher Weg 6, Marburg 35037, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CrystalsFirst GmbH, Marbacher Weg 6, Marburg 35037, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5118213651","display_name":"Ina-Charlotte Tutzschky","orcid":null},"institutions":[{"id":"https://openalex.org/I197323543","display_name":"Johannes Gutenberg University Mainz","ror":"https://ror.org/023b0x485","country_code":"DE","type":"education","lineage":["https://openalex.org/I197323543"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ina-Charlotte Tutzschky","raw_affiliation_strings":["Johannes Gutenberg University Mainz, Department of Chemistry, Duesbergweg 10\u221214, Mainz 55128, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Johannes Gutenberg University Mainz, Department of Chemistry, Duesbergweg 10\u221214, Mainz 55128, Germany","institution_ids":["https://openalex.org/I197323543"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032871481","display_name":"Moritz Ruf","orcid":"https://orcid.org/0000-0003-2861-9318"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Moritz Ruf","raw_affiliation_strings":["CrystalsFirst GmbH, Marbacher Weg 6, Marburg 35037, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CrystalsFirst GmbH, Marbacher Weg 6, Marburg 35037, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059633278","display_name":"A. Metz","orcid":"https://orcid.org/0000-0002-9634-9033"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alexander Metz","raw_affiliation_strings":["Philipps-University Marburg, Department of Pharmaceutical Chemistry, Marbacher Weg 6, Marburg 35037, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Philipps-University Marburg, Department of Pharmaceutical Chemistry, Marbacher Weg 6, Marburg 35037, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121069471","display_name":"Anna Sandner","orcid":null},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Anna Sandner","raw_affiliation_strings":["Philipps-University Marburg, Department of Pharmaceutical Chemistry, Marbacher Weg 6, Marburg 35037, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Philipps-University Marburg, Department of Pharmaceutical Chemistry, Marbacher Weg 6, Marburg 35037, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121095675","display_name":"Stefan Merkl","orcid":null},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Stefan Merkl","raw_affiliation_strings":["Philipps-University Marburg, Department of Pharmaceutical Chemistry, Marbacher Weg 6, Marburg 35037, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Philipps-University Marburg, Department of Pharmaceutical Chemistry, Marbacher Weg 6, Marburg 35037, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021540845","display_name":"G. Klebe","orcid":null},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gerhard Klebe","raw_affiliation_strings":["Philipps-University Marburg, Department of Pharmaceutical Chemistry, Marbacher Weg 6, Marburg 35037, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Philipps-University Marburg, Department of Pharmaceutical Chemistry, Marbacher Weg 6, Marburg 35037, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Serghei Glinca","orcid":"https://orcid.org/0000-0002-0394-8468"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Serghei Glinca","raw_affiliation_strings":["CrystalsFirst GmbH, Marbacher Weg 6, Marburg 35037, Germany"],"raw_orcid":"https://orcid.org/0000-0002-0394-8468","affiliations":[{"raw_affiliation_string":"CrystalsFirst GmbH, Marbacher Weg 6, Marburg 35037, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031073197","display_name":"Paul Czodrowski","orcid":"https://orcid.org/0000-0002-7390-8795"},"institutions":[{"id":"https://openalex.org/I197323543","display_name":"Johannes Gutenberg University Mainz","ror":"https://ror.org/023b0x485","country_code":"DE","type":"education","lineage":["https://openalex.org/I197323543"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Paul Czodrowski","raw_affiliation_strings":["Johannes Gutenberg University Mainz, Department of Chemistry, Duesbergweg 10\u221214, Mainz 55128, Germany"],"raw_orcid":"https://orcid.org/0000-0002-7390-8795","affiliations":[{"raw_affiliation_string":"Johannes Gutenberg University Mainz, Department of Chemistry, Duesbergweg 10\u221214, Mainz 55128, Germany","institution_ids":["https://openalex.org/I197323543"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5031073197"],"corresponding_institution_ids":["https://openalex.org/I161103922","https://openalex.org/I197323543"],"apc_list":null,"apc_paid":null,"fwci":0.8854,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.83241636,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"66","issue":"4","first_page":"2249","last_page":"2267"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8776999711990356,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8776999711990356,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11533","display_name":"Melanoma and MAPK Pathways","score":0.013199999928474426,"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/T13971","display_name":"Synthesis and Biological Activity","score":0.010599999688565731,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.7759000062942505},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.5501999855041504},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.5281999707221985},{"id":"https://openalex.org/keywords/natural-product","display_name":"Natural product","score":0.5231999754905701},{"id":"https://openalex.org/keywords/allosteric-regulation","display_name":"Allosteric regulation","score":0.5192000269889832},{"id":"https://openalex.org/keywords/chemotype","display_name":"Chemotype","score":0.5120999813079834},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.45649999380111694},{"id":"https://openalex.org/keywords/protein-kinase-a","display_name":"Protein kinase A","score":0.44339999556541443}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.7759000062942505},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6136000156402588},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.5501999855041504},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.5281999707221985},{"id":"https://openalex.org/C2779396153","wikidata":"https://www.wikidata.org/wiki/Q901227","display_name":"Natural product","level":2,"score":0.5231999754905701},{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.5192000269889832},{"id":"https://openalex.org/C153784791","wikidata":"https://www.wikidata.org/wiki/Q2212766","display_name":"Chemotype","level":3,"score":0.5120999813079834},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4724000096321106},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.45649999380111694},{"id":"https://openalex.org/C97029542","wikidata":"https://www.wikidata.org/wiki/Q281417","display_name":"Protein kinase A","level":3,"score":0.44339999556541443},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4180000126361847},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3725999891757965},{"id":"https://openalex.org/C2776376580","wikidata":"https://www.wikidata.org/wiki/Q407355","display_name":"Transferase","level":3,"score":0.3452000021934509},{"id":"https://openalex.org/C81089528","wikidata":"https://www.wikidata.org/wiki/Q5134986","display_name":"clone (Java method)","level":3,"score":0.3264000117778778},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.31200000643730164},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3046000003814697},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.3043999969959259},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.2937999963760376},{"id":"https://openalex.org/C2779033064","wikidata":"https://www.wikidata.org/wiki/Q7251487","display_name":"Protein kinase inhibitor","level":4,"score":0.29170000553131104},{"id":"https://openalex.org/C32619005","wikidata":"https://www.wikidata.org/wiki/Q24768234","display_name":"Protein kinase domain","level":4,"score":0.2741999924182892},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.2727000117301941},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.26750001311302185},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.26330000162124634},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.26190000772476196},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.25540000200271606}],"mesh":[{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017868","descriptor_name":"Cyclic AMP-Dependent Protein Kinases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D017868","descriptor_name":"Cyclic AMP-Dependent Protein Kinases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D017868","descriptor_name":"Cyclic AMP-Dependent Protein Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D017868","descriptor_name":"Cyclic AMP-Dependent Protein Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D017868","descriptor_name":"Cyclic AMP-Dependent Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D017868","descriptor_name":"Cyclic AMP-Dependent Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5c01952","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01952","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01952?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41430555","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41430555","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:pubmedcentral.nih.gov:12933889","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12933889/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.5c01952","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01952","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01952?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7116923450.pdf","grobid_xml":"https://content.openalex.org/works/W7116923450.grobid-xml"},"referenced_works_count":90,"referenced_works":["https://openalex.org/W1191502296","https://openalex.org/W1881469793","https://openalex.org/W1966316733","https://openalex.org/W1980862340","https://openalex.org/W1981708439","https://openalex.org/W1991198394","https://openalex.org/W1996100382","https://openalex.org/W1999197232","https://openalex.org/W2009586290","https://openalex.org/W2015770960","https://openalex.org/W2020450593","https://openalex.org/W2030205108","https://openalex.org/W2031242198","https://openalex.org/W2041282815","https://openalex.org/W2043919191","https://openalex.org/W2045694062","https://openalex.org/W2047710091","https://openalex.org/W2060531713","https://openalex.org/W2061554433","https://openalex.org/W2064963922","https://openalex.org/W2072044184","https://openalex.org/W2074274985","https://openalex.org/W2091455173","https://openalex.org/W2094715175","https://openalex.org/W2096095251","https://openalex.org/W2100598991","https://openalex.org/W2110400862","https://openalex.org/W2124026197","https://openalex.org/W2126662293","https://openalex.org/W2130479394","https://openalex.org/W2137111502","https://openalex.org/W2145442626","https://openalex.org/W2155478691","https://openalex.org/W2163341755","https://openalex.org/W2180229411","https://openalex.org/W2197008132","https://openalex.org/W2210120548","https://openalex.org/W2225513621","https://openalex.org/W2244785476","https://openalex.org/W2310114844","https://openalex.org/W2318264392","https://openalex.org/W2327974216","https://openalex.org/W2412446857","https://openalex.org/W2464288639","https://openalex.org/W2507264141","https://openalex.org/W2560525274","https://openalex.org/W2587816047","https://openalex.org/W2600889385","https://openalex.org/W2763443264","https://openalex.org/W2764282369","https://openalex.org/W2797137144","https://openalex.org/W2811425255","https://openalex.org/W2898604408","https://openalex.org/W2922340164","https://openalex.org/W2956604676","https://openalex.org/W2990739655","https://openalex.org/W2999027532","https://openalex.org/W3011894284","https://openalex.org/W3042472140","https://openalex.org/W3043640969","https://openalex.org/W3093634533","https://openalex.org/W3095583226","https://openalex.org/W3096163943","https://openalex.org/W3096411318","https://openalex.org/W3101692498","https://openalex.org/W3104569476","https://openalex.org/W3113757303","https://openalex.org/W3118695441","https://openalex.org/W3121273165","https://openalex.org/W3122330973","https://openalex.org/W3173723866","https://openalex.org/W3206696710","https://openalex.org/W4246294355","https://openalex.org/W4248872320","https://openalex.org/W4281671172","https://openalex.org/W4283395020","https://openalex.org/W4294921043","https://openalex.org/W4385455214","https://openalex.org/W4386316087","https://openalex.org/W4388015675","https://openalex.org/W4388125618","https://openalex.org/W4388455891","https://openalex.org/W4389232285","https://openalex.org/W4390747020","https://openalex.org/W4401892153","https://openalex.org/W4404511389","https://openalex.org/W4404707456","https://openalex.org/W4407029894","https://openalex.org/W4411162848","https://openalex.org/W4412710190"],"related_works":[],"abstract_inverted_index":{"In":[0],"this":[1],"study,":[2],"we":[3],"utilized":[4],"a":[5,16,20,32,114],"high-performance":[6],"soaking":[7],"system":[8],"of":[9,19,35],"protein":[10],"kinase":[11,67,98,129],"A":[12,100],"(PKA)":[13],"to":[14,31,59,128,141],"perform":[15],"crystallographic":[17],"screening":[18],"natural":[21,87],"product-like":[22],"fragment":[23,57],"library.":[24],"We":[25],"resolved":[26],"36":[27],"fragment-bound":[28],"structures,":[29],"corresponding":[30],"hit":[33],"rate":[34],"41%.":[36],"Nine":[37],"fragments":[38,84,112],"bound":[39],"within":[40],"the":[41,51,60,64,83],"ATP":[42,52],"site,":[43],"nine":[44],"peripherally,":[45],"and":[46,53,85,123,147],"18":[47],"interacted":[48],"with":[49,95],"both":[50,82],"peripheral":[54],"sites.":[55],"One":[56],"binds":[58],"same":[61],"site":[62],"as":[63],"approved":[65],"allosteric":[66],"inhibitor":[68],"asciminib,":[69],"while":[70],"another":[71],"induces":[72],"an":[73],"unexpected":[74],"conformational":[75],"change.":[76],"Systematic":[77],"database":[78],"mining":[79],"revealed":[80],"that":[81,110],"their":[86,105],"product":[88],"parents":[89],"have":[90,137],"not":[91],"been":[92,139],"previously":[93,138],"associated":[94],"PKA":[96],"or":[97],"activity.":[99],"scaffold/chemotype":[101],"analysis":[102],"further":[103],"underscored":[104],"novelty.":[106],"Cheminformatics":[107],"analyses":[108],"confirmed":[109],"these":[111],"occupy":[113],"distinct":[115],"chemical":[116],"space,":[117],"enriched":[118],"in":[119],"saturation,":[120],"spatial":[121],"complexity":[122],"molecular":[124],"three-dimensional":[125],"character":[126],"compared":[127],"binders":[130],"from":[131],"reference":[132],"data":[133],"sets.":[134],"These":[135],"properties":[136],"linked":[140],"increased":[142],"selectivity,":[143],"reduced":[144],"CYP450":[145],"inhibition,":[146],"higher":[148],"overall":[149],"clinical":[150],"success":[151],"rates.":[152]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-12-23T00:00:00"}
