{"id":"https://openalex.org/W3203946438","doi":"https://doi.org/10.1021/acs.jcim.1c00472","title":"Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents","display_name":"Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents","publication_year":2021,"publication_date":"2021-10-01","ids":{"openalex":"https://openalex.org/W3203946438","doi":"https://doi.org/10.1021/acs.jcim.1c00472","mag":"3203946438","pmid":"https://pubmed.ncbi.nlm.nih.gov/34597510"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00472","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00472","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00472","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","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00472","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5027609143","display_name":"Roberto Fino","orcid":"https://orcid.org/0000-0001-5323-4562"},"institutions":[{"id":"https://openalex.org/I189554337","display_name":"Center for Integrated Protein Science Munich","ror":"https://ror.org/032hzb643","country_code":"DE","type":"other","lineage":["https://openalex.org/I149899117","https://openalex.org/I189554337","https://openalex.org/I62916508","https://openalex.org/I8204097"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Roberto Fino","raw_affiliation_strings":["Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany"],"raw_orcid":"https://orcid.org/0000-0001-5323-4562","affiliations":[{"raw_affiliation_string":"Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","institution_ids":["https://openalex.org/I189554337","https://openalex.org/I62916508"]},{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030283467","display_name":"Dominik Lenhart","orcid":"https://orcid.org/0009-0003-9001-8238"},"institutions":[{"id":"https://openalex.org/I114112103","display_name":"Leibniz University Hannover","ror":"https://ror.org/0304hq317","country_code":"DE","type":"education","lineage":["https://openalex.org/I114112103"]},{"id":"https://openalex.org/I189554337","display_name":"Center for Integrated Protein Science Munich","ror":"https://ror.org/032hzb643","country_code":"DE","type":"other","lineage":["https://openalex.org/I149899117","https://openalex.org/I189554337","https://openalex.org/I62916508","https://openalex.org/I8204097"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Dominik Lenhart","raw_affiliation_strings":["Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","Institute of Medicinal Chemistry, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","Institute of Organic Chemistry, Center of Biomolecular Drug Research (BMWZ), Leibniz Universit\u00e4t Hannover, Schneiderberg 1b, 30167 Hannover, Germany","Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","institution_ids":["https://openalex.org/I189554337","https://openalex.org/I62916508"]},{"raw_affiliation_string":"Institute of Medicinal Chemistry, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]},{"raw_affiliation_string":"Institute of Organic Chemistry, Center of Biomolecular Drug Research (BMWZ), Leibniz Universit\u00e4t Hannover, Schneiderberg 1b, 30167 Hannover, Germany","institution_ids":["https://openalex.org/I114112103"]},{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017591731","display_name":"Vishal C. Kalel","orcid":"https://orcid.org/0000-0001-6023-7454"},"institutions":[{"id":"https://openalex.org/I904495901","display_name":"Ruhr University Bochum","ror":"https://ror.org/04tsk2644","country_code":"DE","type":"education","lineage":["https://openalex.org/I904495901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Vishal C. Kalel","raw_affiliation_strings":["Institute of Biochemistry and Pathobiochemistry, Department of Systems Biochemistry, Faculty of Medicine, Ruhr-University Bochum, 44780 Bochum, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biochemistry and Pathobiochemistry, Department of Systems Biochemistry, Faculty of Medicine, Ruhr-University Bochum, 44780 Bochum, Germany","institution_ids":["https://openalex.org/I904495901"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087301913","display_name":"Charlotte A. Softley","orcid":"https://orcid.org/0000-0001-9652-8835"},"institutions":[{"id":"https://openalex.org/I189554337","display_name":"Center for Integrated Protein Science Munich","ror":"https://ror.org/032hzb643","country_code":"DE","type":"other","lineage":["https://openalex.org/I149899117","https://openalex.org/I189554337","https://openalex.org/I62916508","https://openalex.org/I8204097"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Charlotte A. Softley","raw_affiliation_strings":["Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany"],"raw_orcid":"https://orcid.org/0000-0001-9652-8835","affiliations":[{"raw_affiliation_string":"Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","institution_ids":["https://openalex.org/I189554337","https://openalex.org/I62916508"]},{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032591653","display_name":"Valeria Napolitano","orcid":"https://orcid.org/0000-0002-6709-8263"},"institutions":[{"id":"https://openalex.org/I189554337","display_name":"Center for Integrated Protein Science Munich","ror":"https://ror.org/032hzb643","country_code":"DE","type":"other","lineage":["https://openalex.org/I149899117","https://openalex.org/I189554337","https://openalex.org/I62916508","https://openalex.org/I8204097"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Valeria Napolitano","raw_affiliation_strings":["Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","institution_ids":["https://openalex.org/I189554337","https://openalex.org/I62916508"]},{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038356502","display_name":"Ryan Byrne","orcid":"https://orcid.org/0000-0002-0131-5755"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Ryan Byrne","raw_affiliation_strings":["Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012995576","display_name":"Wolfgang Schliebs","orcid":"https://orcid.org/0000-0003-2762-3403"},"institutions":[{"id":"https://openalex.org/I904495901","display_name":"Ruhr University Bochum","ror":"https://ror.org/04tsk2644","country_code":"DE","type":"education","lineage":["https://openalex.org/I904495901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Wolfgang Schliebs","raw_affiliation_strings":["Institute of Biochemistry and Pathobiochemistry, Department of Systems Biochemistry, Faculty of Medicine, Ruhr-University Bochum, 44780 Bochum, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biochemistry and Pathobiochemistry, Department of Systems Biochemistry, Faculty of Medicine, Ruhr-University Bochum, 44780 Bochum, Germany","institution_ids":["https://openalex.org/I904495901"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079267163","display_name":"Maciej Dawidowski","orcid":"https://orcid.org/0000-0002-7262-5718"},"institutions":[{"id":"https://openalex.org/I268303160","display_name":"Medical University of Warsaw","ror":"https://ror.org/04p2y4s44","country_code":"PL","type":"education","lineage":["https://openalex.org/I268303160"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Maciej Dawidowski","raw_affiliation_strings":["Department of Drug Technology and Pharmaceutical Biotechnology, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Drug Technology and Pharmaceutical Biotechnology, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland","institution_ids":["https://openalex.org/I268303160"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037710435","display_name":"Ralf Erdmann","orcid":"https://orcid.org/0000-0001-8380-0342"},"institutions":[{"id":"https://openalex.org/I904495901","display_name":"Ruhr University Bochum","ror":"https://ror.org/04tsk2644","country_code":"DE","type":"education","lineage":["https://openalex.org/I904495901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ralf Erdmann","raw_affiliation_strings":["Institute of Biochemistry and Pathobiochemistry, Department of Systems Biochemistry, Faculty of Medicine, Ruhr-University Bochum, 44780 Bochum, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biochemistry and Pathobiochemistry, Department of Systems Biochemistry, Faculty of Medicine, Ruhr-University Bochum, 44780 Bochum, Germany","institution_ids":["https://openalex.org/I904495901"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046686387","display_name":"Michael Sattler","orcid":"https://orcid.org/0000-0002-1594-0527"},"institutions":[{"id":"https://openalex.org/I189554337","display_name":"Center for Integrated Protein Science Munich","ror":"https://ror.org/032hzb643","country_code":"DE","type":"other","lineage":["https://openalex.org/I149899117","https://openalex.org/I189554337","https://openalex.org/I62916508","https://openalex.org/I8204097"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Michael Sattler","raw_affiliation_strings":["Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany"],"raw_orcid":"https://orcid.org/0000-0002-1594-0527","affiliations":[{"raw_affiliation_string":"Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","institution_ids":["https://openalex.org/I189554337","https://openalex.org/I62916508"]},{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028135456","display_name":"Gisbert Schneider","orcid":"https://orcid.org/0000-0001-6706-1084"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Gisbert Schneider","raw_affiliation_strings":["Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-6706-1084","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021815844","display_name":"Oliver Plettenburg","orcid":"https://orcid.org/0000-0001-9671-278X"},"institutions":[{"id":"https://openalex.org/I114112103","display_name":"Leibniz University Hannover","ror":"https://ror.org/0304hq317","country_code":"DE","type":"education","lineage":["https://openalex.org/I114112103"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Oliver Plettenburg","raw_affiliation_strings":["Institute of Medicinal Chemistry, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","Institute of Organic Chemistry, Center of Biomolecular Drug Research (BMWZ), Leibniz Universit\u00e4t Hannover, Schneiderberg 1b, 30167 Hannover, Germany"],"raw_orcid":"https://orcid.org/0000-0001-9671-278X","affiliations":[{"raw_affiliation_string":"Institute of Medicinal Chemistry, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]},{"raw_affiliation_string":"Institute of Organic Chemistry, Center of Biomolecular Drug Research (BMWZ), Leibniz Universit\u00e4t Hannover, Schneiderberg 1b, 30167 Hannover, Germany","institution_ids":["https://openalex.org/I114112103"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002943706","display_name":"Grzegorz M. Popowicz","orcid":"https://orcid.org/0000-0003-2818-7498"},"institutions":[{"id":"https://openalex.org/I189554337","display_name":"Center for Integrated Protein Science Munich","ror":"https://ror.org/032hzb643","country_code":"DE","type":"other","lineage":["https://openalex.org/I149899117","https://openalex.org/I189554337","https://openalex.org/I62916508","https://openalex.org/I8204097"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Grzegorz M. Popowicz","raw_affiliation_strings":["Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biomolecular NMR, Bayerisches NMR Zentrum and Center for Integrated Protein Science Munich at Chemistry Department, Technical University of Munich, Lichtenbergstrasse 4, 85747 Garching, Germany","institution_ids":["https://openalex.org/I189554337","https://openalex.org/I62916508"]},{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Zentrum M\u00fcnchen, Ingolst\u00e4dter Landstrasse 1, 85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":13,"corresponding_author_ids":["https://openalex.org/A5002943706"],"corresponding_institution_ids":["https://openalex.org/I189554337","https://openalex.org/I3018134672","https://openalex.org/I62916508"],"apc_list":null,"apc_paid":null,"fwci":0.4525,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.65308798,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"61","issue":"10","first_page":"5256","last_page":"5268"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10890","display_name":"Trypanosoma species research and implications","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"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/T10890","display_name":"Trypanosoma species research and implications","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"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/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9930999875068665,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"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/T11072","display_name":"Peroxisome Proliferator-Activated Receptors","score":0.9922000169754028,"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/adme","display_name":"ADME","score":0.6961554288864136},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6658951044082642},{"id":"https://openalex.org/keywords/lead-compound","display_name":"Lead compound","score":0.6346965432167053},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5131445527076721},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4996941089630127},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.48013636469841003},{"id":"https://openalex.org/keywords/trypanocidal-agent","display_name":"Trypanocidal agent","score":0.45360952615737915},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44863009452819824},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.44073721766471863},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.4402419924736023},{"id":"https://openalex.org/keywords/target-protein","display_name":"Target protein","score":0.43558168411254883},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.4047234058380127},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.38251304626464844},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3437327444553375},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.2931941747665405}],"concepts":[{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.6961554288864136},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6658951044082642},{"id":"https://openalex.org/C2777752112","wikidata":"https://www.wikidata.org/wiki/Q903238","display_name":"Lead compound","level":3,"score":0.6346965432167053},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5131445527076721},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4996941089630127},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.48013636469841003},{"id":"https://openalex.org/C2776684476","wikidata":"https://www.wikidata.org/wiki/Q7848571","display_name":"Trypanocidal agent","level":4,"score":0.45360952615737915},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44863009452819824},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.44073721766471863},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4402419924736023},{"id":"https://openalex.org/C2780430158","wikidata":"https://www.wikidata.org/wiki/Q7685902","display_name":"Target protein","level":3,"score":0.43558168411254883},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.4047234058380127},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.38251304626464844},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3437327444553375},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2931941747665405},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C2779502636","wikidata":"https://www.wikidata.org/wiki/Q33244","display_name":"Trypanosoma brucei","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D000074435","descriptor_name":"Peroxisome-Targeting Signal 1 Receptor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074435","descriptor_name":"Peroxisome-Targeting Signal 1 Receptor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074435","descriptor_name":"Peroxisome-Targeting Signal 1 Receptor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008565","descriptor_name":"Membrane Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008565","descriptor_name":"Membrane Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008565","descriptor_name":"Membrane Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010077","descriptor_name":"Oxazepines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010077","descriptor_name":"Oxazepines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010077","descriptor_name":"Oxazepines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012097","descriptor_name":"Repressor Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012097","descriptor_name":"Repressor Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012097","descriptor_name":"Repressor Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014344","descriptor_name":"Trypanocidal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D014344","descriptor_name":"Trypanocidal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D014344","descriptor_name":"Trypanocidal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":8,"locations":[{"id":"doi:10.1021/acs.jcim.1c00472","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00472","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00472","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:34597510","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34597510","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:mediatum.ub.tum.de:node/1639717","is_oa":true,"landing_page_url":"https://mediatum.ub.tum.de/1639717","pdf_url":null,"source":{"id":"https://openalex.org/S4377196330","display_name":"mediaTUM  (Technical University of Munich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I62916508","host_organization_name":"Technical University of Munich","host_organization_lineage":["https://openalex.org/I62916508"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"article"},{"id":"pmh:oai:opus-zb.helmholtz-muenchen.de:63182","is_oa":true,"landing_page_url":"https://push-zb.helmholtz-muenchen.de/frontdoor.php?source_opus=63182","pdf_url":null,"source":{"id":"https://openalex.org/S4377196115","display_name":"Site cant be reached","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J. Chem. Inf. Model. 61, 5256-5268 (2021)","raw_type":"Text"},{"id":"pmh:oai:www.repo.uni-hannover.de:123456789/16825","is_oa":true,"landing_page_url":"https://www.repo.uni-hannover.de/handle/123456789/16825","pdf_url":null,"source":{"id":"https://openalex.org/S4306401575","display_name":"Institutional Repository of Leibniz Universit\u00e4t Hannover (Leibniz Universit\u00e4t Hannover)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I114112103","host_organization_name":"Leibniz University Hannover","host_organization_lineage":["https://openalex.org/I114112103"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling 61 (2021), Nr. 10","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:www.research-collection.ethz.ch:20.500.11850/515057","is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11850/515057","pdf_url":null,"source":{"id":"https://openalex.org/S4306402302","display_name":"Repository for Publications and Research Data (ETH Zurich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I35440088","host_organization_name":"ETH Zurich","host_organization_lineage":["https://openalex.org/I35440088"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 61 (10)","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"doi:10.15488/16698","is_oa":true,"landing_page_url":"https://doi.org/10.15488/16698","pdf_url":null,"source":{"id":"https://openalex.org/S7407052956","display_name":"Leibniz Universit\u00e4t Hannover","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"},{"id":"doi:10.3929/ethz-b-000515057","is_oa":true,"landing_page_url":"https://doi.org/10.3929/ethz-b-000515057","pdf_url":null,"source":{"id":"https://openalex.org/S7407051236","display_name":"ETH Z\u00fcrich Research Collection","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.1c00472","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00472","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00472","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"},"sustainable_development_goals":[{"score":0.8100000023841858,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G4475562238","display_name":null,"funder_award_id":"F883-2016","funder_id":"https://openalex.org/F4320323715","funder_display_name":"Ruhr-Universit\u00e4t Bochum"},{"id":"https://openalex.org/G4785003858","display_name":null,"funder_award_id":"UMO-2018/31/B/NZ7/02089","funder_id":"https://openalex.org/F4320322511","funder_display_name":"Narodowe Centrum Nauki"},{"id":"https://openalex.org/G640938275","display_name":null,"funder_award_id":"FOR1905","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G6428102320","display_name":null,"funder_award_id":"ZT-I-0003","funder_id":"https://openalex.org/F4320325698","funder_display_name":"Helmholtz Association"},{"id":"https://openalex.org/G7159527681","display_name":"Accelerated Early staGe drug diScovery","funder_award_id":"675555","funder_id":"https://openalex.org/F4320338337","funder_display_name":"H2020 Marie Sk\u0142odowska-Curie Actions"},{"id":"https://openalex.org/G8368415844","display_name":null,"funder_award_id":"F913-2017","funder_id":"https://openalex.org/F4320323715","funder_display_name":"Ruhr-Universit\u00e4t Bochum"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"},{"id":"https://openalex.org/F4320322412","display_name":"Warszawski Uniwersytet Medyczny","ror":"https://ror.org/04p2y4s44"},{"id":"https://openalex.org/F4320322511","display_name":"Narodowe Centrum Nauki","ror":"https://ror.org/03ha2q922"},{"id":"https://openalex.org/F4320323383","display_name":"Technische Universit\u00e4t M\u00fcnchen","ror":"https://ror.org/02kkvpp62"},{"id":"https://openalex.org/F4320323715","display_name":"Ruhr-Universit\u00e4t Bochum","ror":"https://ror.org/04tsk2644"},{"id":"https://openalex.org/F4320323873","display_name":"Uniwersytet Warszawski","ror":"https://ror.org/039bjqg32"},{"id":"https://openalex.org/F4320325698","display_name":"Helmholtz Association","ror":null},{"id":"https://openalex.org/F4320334763","display_name":"Leibniz-Gemeinschaft","ror":"https://ror.org/01n6r0e97"},{"id":"https://openalex.org/F4320338337","display_name":"H2020 Marie Sk\u0142odowska-Curie Actions","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3203946438.pdf","grobid_xml":"https://content.openalex.org/works/W3203946438.grobid-xml"},"referenced_works_count":37,"referenced_works":["https://openalex.org/W91167684","https://openalex.org/W1977551040","https://openalex.org/W1979900513","https://openalex.org/W1981737096","https://openalex.org/W1990451437","https://openalex.org/W1997326775","https://openalex.org/W2016569497","https://openalex.org/W2028027921","https://openalex.org/W2031372687","https://openalex.org/W2046856915","https://openalex.org/W2051766214","https://openalex.org/W2056403222","https://openalex.org/W2061937956","https://openalex.org/W2069734146","https://openalex.org/W2099099776","https://openalex.org/W2108316612","https://openalex.org/W2123060905","https://openalex.org/W2134967712","https://openalex.org/W2151697120","https://openalex.org/W2154792548","https://openalex.org/W2156224401","https://openalex.org/W2169678694","https://openalex.org/W2192654784","https://openalex.org/W2201477213","https://openalex.org/W2404280981","https://openalex.org/W2601443020","https://openalex.org/W2765696050","https://openalex.org/W2792455800","https://openalex.org/W2906033632","https://openalex.org/W2921262115","https://openalex.org/W2949243165","https://openalex.org/W2962747707","https://openalex.org/W2965877034","https://openalex.org/W2971690321","https://openalex.org/W2996329949","https://openalex.org/W4210992500","https://openalex.org/W4244063809"],"related_works":["https://openalex.org/W4385680932","https://openalex.org/W4361214898","https://openalex.org/W2004741937","https://openalex.org/W1992882041","https://openalex.org/W2797908443","https://openalex.org/W2982924835","https://openalex.org/W4200455145","https://openalex.org/W3204721296","https://openalex.org/W2155486504","https://openalex.org/W2334727267"],"abstract_inverted_index":{"tests.":[0],"The":[1],"NMR":[2],"measurements":[3],"confirm":[4],"binding":[5],"to":[6],"PEX14":[7],"in":[8,33,54],"solution,":[9],"while":[10,43],"immunofluorescent":[11],"microscopy":[12],"indicates":[13],"disruption":[14],"of":[15,35,49,52],"protein":[16],"import":[17],"into":[18],"the":[19,23,55],"glycosomes,":[20],"indicating":[21],"that":[22],"PEX14-PEX5":[24],"protein-protein":[25],"interface":[26],"was":[27],"successfully":[28],"disrupted.":[29],"These":[30],"studies":[31],"result":[32],"development":[34],"a":[36,61],"novel":[37],"scaffold":[38],"for":[39],"future":[40],"lead":[41,58],"optimization,":[42],"ADME":[44],"testing":[45],"gives":[46],"an":[47],"indication":[48],"further":[50],"areas":[51],"improvement":[53],"path":[56],"from":[57],"molecules":[59],"toward":[60],"new":[62],"drug":[63],"active":[64],"against":[65],"trypanosomes.":[66]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}
