{"id":"https://openalex.org/W2199812207","doi":"https://doi.org/10.2174/1573409911666150414150300","title":"Virtual Screening and Synthesis of Novel Antitubercular Agents Through Interaction-Based Pharmacophore and Molecular Docking Studies","display_name":"Virtual Screening and Synthesis of Novel Antitubercular Agents Through Interaction-Based Pharmacophore and Molecular Docking Studies","publication_year":2015,"publication_date":"2015-05-18","ids":{"openalex":"https://openalex.org/W2199812207","doi":"https://doi.org/10.2174/1573409911666150414150300","mag":"2199812207","pmid":"https://pubmed.ncbi.nlm.nih.gov/25872944"},"language":"en","primary_location":{"id":"doi:10.2174/1573409911666150414150300","doi":"https://doi.org/10.2174/1573409911666150414150300","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1573409911666150414150300","pdf_url":null,"source":{"id":"https://openalex.org/S130157898","display_name":"Current Computer - Aided Drug Design","issn_l":"1573-4099","issn":["1573-4099","1875-6697"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","medline","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current Computer Aided-Drug Design","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://www.eurekaselect.com/130300/article","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5016388549","display_name":"Deepak Bhattarai","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210140519","display_name":"Korean Association Of Science and Technology Studies","ror":"https://ror.org/04qh86j58","country_code":"KR","type":"other","lineage":["https://openalex.org/I4210140519"]},{"id":"https://openalex.org/I58716616","display_name":"Korea Institute of Science and Technology","ror":"https://ror.org/05kzfa883","country_code":"KR","type":"facility","lineage":["https://openalex.org/I27494661","https://openalex.org/I2801339556","https://openalex.org/I4210144908","https://openalex.org/I4387152098","https://openalex.org/I58716616"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Deepak Bhattarai","raw_affiliation_strings":["Korea Institute of Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Korea Institute of Science and Technology","institution_ids":["https://openalex.org/I4210140519","https://openalex.org/I58716616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007598907","display_name":"Muhammad Muddassar","orcid":"https://orcid.org/0000-0001-7860-0522","observed_orcids":["https://orcid.org/0000-0001-7860-0522"]},"institutions":[{"id":"https://openalex.org/I16076960","display_name":"COMSATS University Islamabad","ror":"https://ror.org/00nqqvk19","country_code":"PK","type":"education","lineage":["https://openalex.org/I16076960"]},{"id":"https://openalex.org/I58716616","display_name":"Korea Institute of Science and Technology","ror":"https://ror.org/05kzfa883","country_code":"KR","type":"facility","lineage":["https://openalex.org/I27494661","https://openalex.org/I2801339556","https://openalex.org/I4210144908","https://openalex.org/I4387152098","https://openalex.org/I58716616"]}],"countries":["KR","PK"],"is_corresponding":false,"raw_author_name":"Muhammad Muddassar","raw_affiliation_strings":["COMSATS University Islamabad; Korea Institute of Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COMSATS University Islamabad; Korea Institute of Science and Technology","institution_ids":["https://openalex.org/I16076960","https://openalex.org/I58716616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036816797","display_name":"Jae Young Jang","orcid":"https://orcid.org/0000-0001-5335-752X","observed_orcids":["https://orcid.org/0000-0001-5335-752X"]},"institutions":[{"id":"https://openalex.org/I4210140519","display_name":"Korean Association Of Science and Technology Studies","ror":"https://ror.org/04qh86j58","country_code":"KR","type":"other","lineage":["https://openalex.org/I4210140519"]},{"id":"https://openalex.org/I58716616","display_name":"Korea Institute of Science and Technology","ror":"https://ror.org/05kzfa883","country_code":"KR","type":"facility","lineage":["https://openalex.org/I27494661","https://openalex.org/I2801339556","https://openalex.org/I4210144908","https://openalex.org/I4387152098","https://openalex.org/I58716616"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jae Jang","raw_affiliation_strings":["Korea Institute of Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Korea Institute of Science and Technology","institution_ids":["https://openalex.org/I4210140519","https://openalex.org/I58716616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068490831","display_name":"Seung Kon Hong","orcid":"https://orcid.org/0000-0002-9470-5700","observed_orcids":["https://orcid.org/0000-0002-9470-5700"]},"institutions":[{"id":"https://openalex.org/I4210140519","display_name":"Korean Association Of Science and Technology Studies","ror":"https://ror.org/04qh86j58","country_code":"KR","type":"other","lineage":["https://openalex.org/I4210140519"]},{"id":"https://openalex.org/I58716616","display_name":"Korea Institute of Science and Technology","ror":"https://ror.org/05kzfa883","country_code":"KR","type":"facility","lineage":["https://openalex.org/I27494661","https://openalex.org/I2801339556","https://openalex.org/I4210144908","https://openalex.org/I4387152098","https://openalex.org/I58716616"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Seung Hong","raw_affiliation_strings":["KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY","institution_ids":["https://openalex.org/I4210140519","https://openalex.org/I58716616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112179181","display_name":"Eunice Kim","orcid":"https://orcid.org/0009-0009-6505-1603","observed_orcids":["https://orcid.org/0009-0009-6505-1603"]},"institutions":[{"id":"https://openalex.org/I4210140519","display_name":"Korean Association Of Science and Technology Studies","ror":"https://ror.org/04qh86j58","country_code":"KR","type":"other","lineage":["https://openalex.org/I4210140519"]},{"id":"https://openalex.org/I58716616","display_name":"Korea Institute of Science and Technology","ror":"https://ror.org/05kzfa883","country_code":"KR","type":"facility","lineage":["https://openalex.org/I27494661","https://openalex.org/I2801339556","https://openalex.org/I4210144908","https://openalex.org/I4387152098","https://openalex.org/I58716616"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Eunice Kim","raw_affiliation_strings":["Korea Institute of Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Korea Institute of Science and Technology","institution_ids":["https://openalex.org/I4210140519","https://openalex.org/I58716616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102188802","display_name":"Taegwon Oh","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Taegwon Oh","raw_affiliation_strings":[", Yonsei University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":", Yonsei University","institution_ids":["https://openalex.org/I193775966"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113842315","display_name":"Sang-Nae Cho","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sang-Nae Cho","raw_affiliation_strings":["Department of Microbiology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Microbiology","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027850835","display_name":"Ae Nim Pae","orcid":"https://orcid.org/0000-0002-3678-8253","observed_orcids":["https://orcid.org/0000-0002-3678-8253"]},"institutions":[{"id":"https://openalex.org/I4210140519","display_name":"Korean Association Of Science and Technology Studies","ror":"https://ror.org/04qh86j58","country_code":"KR","type":"other","lineage":["https://openalex.org/I4210140519"]},{"id":"https://openalex.org/I58716616","display_name":"Korea Institute of Science and Technology","ror":"https://ror.org/05kzfa883","country_code":"KR","type":"facility","lineage":["https://openalex.org/I27494661","https://openalex.org/I2801339556","https://openalex.org/I4210144908","https://openalex.org/I4387152098","https://openalex.org/I58716616"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Ae Pae","raw_affiliation_strings":["Korea Institute of Science and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Korea Institute of Science and Technology","institution_ids":["https://openalex.org/I4210140519","https://openalex.org/I58716616"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085307038","display_name":"Gyochang Keum","orcid":"https://orcid.org/0000-0001-8767-8022","observed_orcids":["https://orcid.org/0000-0001-8767-8022"]},"institutions":[{"id":"https://openalex.org/I58716616","display_name":"Korea Institute of Science and Technology","ror":"https://ror.org/05kzfa883","country_code":"KR","type":"facility","lineage":["https://openalex.org/I27494661","https://openalex.org/I2801339556","https://openalex.org/I4210144908","https://openalex.org/I4387152098","https://openalex.org/I58716616"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Gyochang Keum","raw_affiliation_strings":["Center for Neuro-Medicine, Brain Science Institute, Korea Institute of Science and Technology, Hwarangro 14-gil 5 Seongbuk-gu, Seoul 136-791, Republic of Korea. gkeum@kist.re.kr","Center for Neuro-Medicine, Brain Science Institute, Korea Institute of Science and Technology, Hwarangro 14-gil 5 Seongbuk-gu, Seoul 136-791, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Neuro-Medicine, Brain Science Institute, Korea Institute of Science and Technology, Hwarangro 14-gil 5 Seongbuk-gu, Seoul 136-791, Republic of Korea. gkeum@kist.re.kr","institution_ids":["https://openalex.org/I58716616"]},{"raw_affiliation_string":"Center for Neuro-Medicine, Brain Science Institute, Korea Institute of Science and Technology, Hwarangro 14-gil 5 Seongbuk-gu, Seoul 136-791, Republic of Korea","institution_ids":["https://openalex.org/I58716616"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.06847204,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":"10","issue":"4","first_page":"383","last_page":"392"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.003700000001117587,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.0007999999797903001,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/antituberculosis-drugs","display_name":"antitubercular agents","score":0.9430000185966492},{"id":"https://openalex.org/keywords/tuberculosis","display_name":"tuberculosis","score":0.781000018119812},{"id":"https://openalex.org/keywords/enoyl-acyl-carrier-protein-reductase","display_name":"FabI","score":0.7929999828338623},{"id":"https://openalex.org/keywords/inha","display_name":"InhA","score":0.9810000061988831},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.902999997138977},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.625},{"id":"https://openalex.org/keywords/mycobacterium-tuberculosis","display_name":"Mycobacterium tuberculosis","score":0.8759999871253967},{"id":"https://openalex.org/keywords/mycobacterium-tuberculosis-h37rv","display_name":"Mycobacterium tuberculosis H37Rv","score":0.7459999918937683},{"id":"https://openalex.org/keywords/chemical-modification","display_name":"chemical modification","score":0.6129999756813049},{"id":"https://openalex.org/keywords/lead-optimization","display_name":"lead optimization","score":0.5849999785423279},{"id":"https://openalex.org/keywords/minimum-inhibitory-concentration","display_name":"minimum inhibitory concentration","score":0.8339999914169312}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9729916453361511},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.9193987846374512},{"id":"https://openalex.org/C2780687663","wikidata":"https://www.wikidata.org/wiki/Q18027924","display_name":"INHA","level":4,"score":0.8870075941085815},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6865289211273193},{"id":"https://openalex.org/C2777975735","wikidata":"https://www.wikidata.org/wiki/Q130971","display_name":"Mycobacterium tuberculosis","level":3,"score":0.6422657370567322},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5198227167129517},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.48908406496047974},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.48374414443969727},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.47144898772239685},{"id":"https://openalex.org/C2781069245","wikidata":"https://www.wikidata.org/wiki/Q12204","display_name":"Tuberculosis","level":2,"score":0.4515208899974823},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23211786150932312},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.14603155851364136},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005021","descriptor_name":"Ethylamines","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D005021","descriptor_name":"Ethylamines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010088","descriptor_name":"Oxidoreductases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D010088","descriptor_name":"Oxidoreductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.2174/1573409911666150414150300","doi":"https://doi.org/10.2174/1573409911666150414150300","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1573409911666150414150300","pdf_url":null,"source":{"id":"https://openalex.org/S130157898","display_name":"Current Computer - Aided Drug Design","issn_l":"1573-4099","issn":["1573-4099","1875-6697"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","medline","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current Computer Aided-Drug Design","raw_type":"journal-article"},{"id":"pmid:25872944","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25872944","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,"listed_in":[],"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":"Current computer-aided drug design","raw_type":"Journal Article"},{"id":"pmh:oai:ir.ymlib.yonsei.ac.kr:22282913/140233","doi":null,"is_oa":true,"landing_page_url":"http://www.eurekaselect.com/130300/article","pdf_url":null,"source":{"id":"https://openalex.org/S4306400691","display_name":"YUHSpace (Yonsei University Medical Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I193775966","host_organization_name":"Yonsei University","host_organization_lineage":["https://openalex.org/I193775966"],"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":"","raw_type":"Article"},{"id":"pmh:oai:ir.ymlib.yonsei.ac.kr:22282913/158582","doi":null,"is_oa":true,"landing_page_url":"https://ir.ymlib.yonsei.ac.kr/handle/22282913/158582","pdf_url":null,"source":{"id":"https://openalex.org/S4306400691","display_name":"YUHSpace (Yonsei University Medical Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I193775966","host_organization_name":"Yonsei University","host_organization_lineage":["https://openalex.org/I193775966"],"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":"","raw_type":"Article"},{"id":"mag:2750445046","doi":null,"is_oa":false,"landing_page_url":"https://ir.ymlib.yonsei.ac.kr/handle/22282913/140233","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:ir.ymlib.yonsei.ac.kr:22282913/140233","doi":null,"is_oa":true,"landing_page_url":"http://www.eurekaselect.com/130300/article","pdf_url":null,"source":{"id":"https://openalex.org/S4306400691","display_name":"YUHSpace (Yonsei University Medical Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I193775966","host_organization_name":"Yonsei University","host_organization_lineage":["https://openalex.org/I193775966"],"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":"","raw_type":"Article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.8199999928474426}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4291493980","https://openalex.org/W2016172232","https://openalex.org/W7155073042","https://openalex.org/W1967403108","https://openalex.org/W2000409300","https://openalex.org/W2800359566","https://openalex.org/W7217323395","https://openalex.org/W2734651706","https://openalex.org/W2314643643","https://openalex.org/W3193339946"],"abstract_inverted_index":{"Tuberculosis":[0],"continues":[1],"to":[2,19,112,144],"become":[3],"a":[4,179],"major":[5],"threat":[6],"and":[7,43,56,80,84,119,133,142,168],"wide":[8],"spreading":[9],"disease":[10],"though":[11],"out":[12],"the":[13,21,25,34,45,53,61,104,113,124,159,173,190,195,209],"world.":[14],"Therefore":[15],"it":[16],"is":[17],"required":[18],"identify":[20],"new":[22,217],"drugs":[23],"for":[24,86,147,208],"treatment":[26],"of":[27,66,69,88,126,189,211,216],"tuberculosis":[28,153],"with":[29],"better":[30],"activity":[31,149],"profile":[32],"than":[33],"prevalent":[35],"compounds.":[36,102],"In":[37,60,103],"present":[38],"study":[39],"we":[40],"have":[41],"screened":[42],"modified":[44],"antitubercular":[46,148,218],"compounds":[47,138,157,215],"from":[48,98,213],"commercial":[49],"chemical":[50,187],"database":[51],"using":[52],"interaction-based":[54],"pharmacophore":[55,93],"molecular":[57,114],"docking":[58,115],"studies.":[59],"first":[62],"step":[63],"different":[64,92],"pharmacophores":[65],"cocrystal":[67],"structures":[68],"enyol":[70],"acyl":[71],"carrier":[72],"reductase":[73],"(also":[74],"known":[75],"as":[76],"InhA)":[77],"proteins":[78],"(2B36":[79],"3FNG)":[81],"were":[82,110,139],"generated":[83],"employed":[85],"screening":[87],"ChemDiv":[89],"database.":[90],"Four":[91],"hypothesis":[94],"retrieved":[95],"3456":[96],"hits":[97],"approximately":[99],"0.67":[100],"million":[101],"second":[105],"filter,":[106],"these":[107],"hit":[108,192,214],"molecules":[109],"subjected":[111,143],"studies":[116],"in":[117],"2NSD":[118],"3FNG":[120],"crystal":[121],"structures.":[122],"On":[123],"basis":[125],"high":[127],"fit":[128],"values,":[129],"GScore,":[130],"structural":[131],"diversity":[132],"visual":[134],"inspection,":[135],"one":[136,169],"hundred":[137],"selected,":[140],"purchased":[141],"experimental":[145],"validation":[146],"against":[150,194],"H37Rv":[151],"Mycobacterium":[152],"(MTB)":[154],"strain.":[155,197],"Three":[156],"showed":[158,172],"minimal":[160],"inhibitory":[161],"concentration":[162],"(MIC)":[163],"value":[164,174],"at":[165,175],"16":[166],"\u03bcg/mL":[167],"compound":[170,183],"VH04":[171,193],"1":[176],"\u03bcg/mL.":[177],"Then":[178],"more":[180],"active":[181],"amidoethylamine":[182],"was":[184],"developed":[185],"by":[186],"modifications":[188],"virtual":[191],"MTB":[196],"We":[198],"believe":[199],"that":[200],"this":[201],"newly":[202],"identified":[203],"scaffold":[204],"could":[205],"be":[206],"useful":[207],"optimization":[210],"lead":[212],"agents.":[219]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2020,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
