{"id":"https://openalex.org/W1969125766","doi":"https://doi.org/10.1021/ci500025r","title":"Novel Mycosin Protease MycP<sub>1</sub> Inhibitors Identified by Virtual Screening and 4D Fingerprints","display_name":"Novel Mycosin Protease MycP<sub>1</sub> Inhibitors Identified by Virtual Screening and 4D Fingerprints","publication_year":2014,"publication_date":"2014-03-16","ids":{"openalex":"https://openalex.org/W1969125766","doi":"https://doi.org/10.1021/ci500025r","mag":"1969125766","pmid":"https://pubmed.ncbi.nlm.nih.gov/24628123"},"language":"en","primary_location":{"id":"doi:10.1021/ci500025r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500025r","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5015099764","display_name":"Adel Hamza","orcid":"https://orcid.org/0000-0003-1148-0356"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Adel Hamza","raw_affiliation_strings":["Center\rfor Structural Biology, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Structural Biology, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089946534","display_name":"Jonathan M. Wagner","orcid":"https://orcid.org/0000-0001-9161-7222"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jonathan M. Wagner","raw_affiliation_strings":["Center\rfor Structural Biology, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Structural Biology, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041199482","display_name":"Timothy J. Evans","orcid":"https://orcid.org/0000-0003-1205-0059"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Timothy J. Evans","raw_affiliation_strings":["Center\rfor Structural Biology, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Structural Biology, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020737925","display_name":"M. S. Frasinyuk","orcid":"https://orcid.org/0000-0003-3133-601X"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]},{"id":"https://openalex.org/I4210117011","display_name":"Institute of Bioorganic Chemistry and Petrochemistry V.P. Kukhar","ror":"https://ror.org/02tb8n028","country_code":"UA","type":"facility","lineage":["https://openalex.org/I149851306","https://openalex.org/I4210117011"]}],"countries":["UA","US"],"is_corresponding":false,"raw_author_name":"Mykhaylo S. Frasinyuk","raw_affiliation_strings":["Center\rfor Pharmaceutical Research and Innovation, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","Institute of Bioorganic Chemistry and Petrochemistry, Kyiv-94, 02660, Ukraine","Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Pharmaceutical Research and Innovation, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Institute of Bioorganic Chemistry and Petrochemistry, Kyiv-94, 02660, Ukraine","institution_ids":["https://openalex.org/I4210117011"]},{"raw_affiliation_string":"Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013932019","display_name":"Stefan Kwiatkowski","orcid":null},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stefan Kwiatkowski","raw_affiliation_strings":["Center\rfor Pharmaceutical Research and Innovation, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Pharmaceutical Research and Innovation, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100676088","display_name":"Chang\u2010Guo Zhan","orcid":"https://orcid.org/0000-0002-4128-7269"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chang-Guo Zhan","raw_affiliation_strings":["Center\rfor Pharmaceutical Research and Innovation, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, Kentucky 40536, United States","Department#R#of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, Kentucky 40536, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Pharmaceutical Research and Innovation, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department#R#of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081171330","display_name":"David S. Watt","orcid":"https://orcid.org/0000-0002-3844-1712"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David S. Watt","raw_affiliation_strings":["Center\rfor Pharmaceutical Research and Innovation, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, Kentucky 40536, United States","Department#R#of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, Kentucky 40536, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Pharmaceutical Research and Innovation, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department#R#of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5034701771","display_name":"Konstantin V. Korotkov","orcid":"https://orcid.org/0000-0002-2182-6843"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Konstantin V. Korotkov","raw_affiliation_strings":["Center\rfor Structural Biology, University of Kentucky, Lexington, Kentucky 40536, United States","Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Structural Biology, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department\rof Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"Department#R#of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5034701771"],"corresponding_institution_ids":["https://openalex.org/I143302722"],"apc_list":null,"apc_paid":null,"fwci":1.2131,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.77093962,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"54","issue":"4","first_page":"1166","last_page":"1173"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.9972000122070312,"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"}},"topics":[{"id":"https://openalex.org/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.9972000122070312,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9940000176429749,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9926000237464905,"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/virtual-screening","display_name":"Virtual screening","score":0.6843699216842651},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.5340641140937805},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4533386528491974},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4231709837913513},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.31966185569763184},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2164270579814911},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.19381019473075867},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1702384352684021},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.13714751601219177}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6843699216842651},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.5340641140937805},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4533386528491974},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4231709837913513},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.31966185569763184},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2164270579814911},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.19381019473075867},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1702384352684021},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.13714751601219177}],"mesh":[{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013381","descriptor_name":"Subtilisins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013381","descriptor_name":"Subtilisins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013381","descriptor_name":"Subtilisins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013381","descriptor_name":"Subtilisins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci500025r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500025r","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:24628123","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24628123","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:europepmc.org:3323820","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4010288","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.8299999833106995}],"awards":[{"id":"https://openalex.org/G2848401840","display_name":null,"funder_award_id":"P20 GM103486","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G3660696887","display_name":"Center for Biomedical Research Excellence in the Molecular Basis of Human Disease","funder_award_id":"5p20gm103486-10","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320309825","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20"},{"id":"https://openalex.org/F4320310145","display_name":"Johns Hopkins University","ror":"https://ror.org/00za53h95"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W19471559","https://openalex.org/W1506387682","https://openalex.org/W1549202748","https://openalex.org/W1969100297","https://openalex.org/W1969469655","https://openalex.org/W1977118768","https://openalex.org/W1977479698","https://openalex.org/W1981947451","https://openalex.org/W1986106712","https://openalex.org/W1986240377","https://openalex.org/W2000397010","https://openalex.org/W2001670166","https://openalex.org/W2010148230","https://openalex.org/W2012213245","https://openalex.org/W2012732153","https://openalex.org/W2014104422","https://openalex.org/W2018431998","https://openalex.org/W2019712140","https://openalex.org/W2030297359","https://openalex.org/W2037167896","https://openalex.org/W2039288267","https://openalex.org/W2042287365","https://openalex.org/W2045682025","https://openalex.org/W2046091124","https://openalex.org/W2049478234","https://openalex.org/W2049988693","https://openalex.org/W2058677329","https://openalex.org/W2060284524","https://openalex.org/W2061716580","https://openalex.org/W2065014293","https://openalex.org/W2065889613","https://openalex.org/W2070606233","https://openalex.org/W2077388823","https://openalex.org/W2078374001","https://openalex.org/W2090431249","https://openalex.org/W2091260212","https://openalex.org/W2094134080","https://openalex.org/W2107983230","https://openalex.org/W2110413565","https://openalex.org/W2111796195","https://openalex.org/W2124154445","https://openalex.org/W2159679814","https://openalex.org/W2166103367","https://openalex.org/W2169678694","https://openalex.org/W2170868211","https://openalex.org/W2171734128","https://openalex.org/W2176516200","https://openalex.org/W2177197441","https://openalex.org/W2949504121"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2527526854","https://openalex.org/W2062208111","https://openalex.org/W1976181487","https://openalex.org/W1986764834","https://openalex.org/W657579294"],"abstract_inverted_index":{"The":[0,20],"rise":[1],"of":[2,17,22,55,83,97,119,135,144,160,171,196,204,213,222,226,235,244],"drug-resistant":[3],"Mycobacterium":[4],"tuberculosis":[5,18,48],"lends":[6],"urgency":[7],"to":[8,46,73,150,182],"the":[9,15,30,35,44,52,59,89,95,100,141,161,165,188,194,197,214,220,242,250],"need":[10],"for":[11,14,241],"new":[12,47,153],"drugs":[13],"treatment":[16,49],"(TB).":[19],"identification":[21,243],"a":[23,111,152,169,202,224],"serine":[24],"protease,":[25],"mycosin":[26],"protease-1":[27],"(MycP\u2081),":[28],"as":[29,137,174,201,249],"crucial":[31],"agent":[32],"in":[33,58,129,209,227],"hydrolyzing":[34],"virulence":[36],"factor,":[37],"ESX-secretion-associated":[38],"protein":[39],"B":[40],"(EspB),":[41],"potentially":[42],"opens":[43],"door":[45],"options.":[50],"Using":[51],"crystal":[53],"structure":[54],"mycobacterial":[56],"MycP\u2081":[57,80,189,251],"apo":[60],"form,":[61],"we":[62],"performed":[63],"an":[64],"iterative":[65,166,229],"ligand-":[66,230],"and":[67,99,114,128,180,231],"structure-based":[68,232],"virtual":[69,158,233],"screening":[70,211,234],"(VS)":[71],"strategy":[72],"identify":[74],"novel,":[75],"nonpeptide,":[76],"small-molecule":[77],"inhibitors":[78],"against":[79,187],"protease.":[81],"Screening":[82],"\u223c485,000":[84],"ligands":[85,121],"from":[86],"databases":[87],"at":[88,94],"Genomics":[90],"Research":[91],"Institute":[92,103],"(GRI)":[93],"University":[96],"Cincinnati":[98],"National":[101],"Cancer":[102],"(NCI)":[104],"using":[105,223],"our":[106],"VS":[107,146],"approach,":[108],"which":[109],"integrated":[110],"pharmacophore":[112],"model":[113],"consensus":[115],"molecular":[116],"shape":[117],"patterns":[118],"active":[120,138],"(4D":[122],"fingerprints),":[123],"identified":[124,168],"81":[125],"putative":[126],"inhibitors,":[127],"vitro":[130],"testing":[131],"subsequently":[132],"confirmed":[133],"two":[134],"them":[136],"inhibitors.":[139,252],"Thereafter,":[140],"lead":[142,175,207],"structures":[143],"each":[145,210],"round":[147,212],"were":[148,178],"used":[149],"generate":[151],"4D":[154,199],"fingerprint":[155],"that":[156,177],"enabled":[157],"rescreening":[159],"chemical":[162,236],"libraries.":[163],"Finally,":[164],"process":[167],"number":[170],"diverse":[172],"scaffolds":[173],"compounds":[176,208],"tested":[179],"found":[181],"have":[183],"micromolar":[184],"IC\u2085\u2080":[185],"values":[186],"target.":[190],"This":[191],"study":[192],"validated":[193],"efficiency":[195],"SABRE":[198],"fingerprints":[200],"means":[203],"identifying":[205],"novel":[206],"databases.":[215],"Together,":[216],"these":[217],"results":[218],"underscored":[219],"value":[221],"combination":[225],"silico":[228],"libraries":[237],"with":[238],"experimental":[239],"validation":[240],"promising":[245],"structural":[246],"scaffolds,":[247],"such":[248]},"counts_by_year":[{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":5}],"updated_date":"2026-08-18T07:49:30.821534","created_date":"2016-06-24T00:00:00"}
