{"id":"https://openalex.org/W2912048033","doi":"https://doi.org/10.1007/s10822-019-00184-1","title":"Discovery and evaluation of novel Mycobacterium tuberculosis ketol-acid reductoisomerase inhibitors as therapeutic drug leads","display_name":"Discovery and evaluation of novel Mycobacterium tuberculosis ketol-acid reductoisomerase inhibitors as therapeutic drug leads","publication_year":2019,"publication_date":"2019-01-21","ids":{"openalex":"https://openalex.org/W2912048033","doi":"https://doi.org/10.1007/s10822-019-00184-1","mag":"2912048033","pmid":"https://pubmed.ncbi.nlm.nih.gov/30666485"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-019-00184-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-019-00184-1","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5032594742","display_name":"Vagolu Siva Krishna","orcid":"https://orcid.org/0000-0003-1540-9995"},"institutions":[{"id":"https://openalex.org/I4210101034","display_name":"Birla Institute of Technology and Science - Hyderabad Campus","ror":"https://ror.org/014ctt859","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210101034","https://openalex.org/I74796645"]},{"id":"https://openalex.org/I74796645","display_name":"Birla Institute of Technology and Science, Pilani","ror":"https://ror.org/001p3jz28","country_code":"IN","type":"education","lineage":["https://openalex.org/I74796645"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vagolu Siva Krishna","raw_affiliation_strings":["Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Hyderabad, 500078, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Hyderabad, 500078, India","institution_ids":["https://openalex.org/I4210101034","https://openalex.org/I74796645"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078605887","display_name":"Shan Zheng","orcid":"https://orcid.org/0000-0002-9832-311X"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"The University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Shan Zheng","raw_affiliation_strings":["School of Chemistry and Molecular Biosciences and Australian Infectious Disease Research Centre, The University of Queensland, Brisbane, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry and Molecular Biosciences and Australian Infectious Disease Research Centre, The University of Queensland, Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065075894","display_name":"Estharla Madhu Rekha","orcid":"https://orcid.org/0000-0002-0849-2666"},"institutions":[{"id":"https://openalex.org/I4210101034","display_name":"Birla Institute of Technology and Science - Hyderabad Campus","ror":"https://ror.org/014ctt859","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210101034","https://openalex.org/I74796645"]},{"id":"https://openalex.org/I74796645","display_name":"Birla Institute of Technology and Science, Pilani","ror":"https://ror.org/001p3jz28","country_code":"IN","type":"education","lineage":["https://openalex.org/I74796645"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Estharla Madhu Rekha","raw_affiliation_strings":["Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Hyderabad, 500078, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Hyderabad, 500078, India","institution_ids":["https://openalex.org/I4210101034","https://openalex.org/I74796645"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079853523","display_name":"Luke W. Guddat","orcid":"https://orcid.org/0000-0002-8204-8408"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"The University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Luke W. Guddat","raw_affiliation_strings":["School of Chemistry and Molecular Biosciences and Australian Infectious Disease Research Centre, The University of Queensland, Brisbane, Australia. luke.guddat@uq.edu.au","School of Chemistry and Molecular Biosciences and Australian Infectious Disease Research Centre, The University of Queensland, Brisbane, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry and Molecular Biosciences and Australian Infectious Disease Research Centre, The University of Queensland, Brisbane, Australia. luke.guddat@uq.edu.au","institution_ids":["https://openalex.org/I165143802"]},{"raw_affiliation_string":"School of Chemistry and Molecular Biosciences and Australian Infectious Disease Research Centre, The University of Queensland, Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085931640","display_name":"Dharmarajan Sriram","orcid":"https://orcid.org/0000-0001-9970-2050"},"institutions":[{"id":"https://openalex.org/I4210101034","display_name":"Birla Institute of Technology and Science - Hyderabad Campus","ror":"https://ror.org/014ctt859","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210101034","https://openalex.org/I74796645"]},{"id":"https://openalex.org/I74796645","display_name":"Birla Institute of Technology and Science, Pilani","ror":"https://ror.org/001p3jz28","country_code":"IN","type":"education","lineage":["https://openalex.org/I74796645"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Dharmarajan Sriram","raw_affiliation_strings":["Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Hyderabad, 500078, India. dsriram@hyderabad.bits-pilani.ac.in","Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Hyderabad, 500078, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Hyderabad, 500078, India. dsriram@hyderabad.bits-pilani.ac.in","institution_ids":["https://openalex.org/I4210101034"]},{"raw_affiliation_string":"Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Hyderabad, 500078, India","institution_ids":["https://openalex.org/I4210101034","https://openalex.org/I74796645"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5079853523","https://openalex.org/A5085931640"],"corresponding_institution_ids":["https://openalex.org/I165143802","https://openalex.org/I4210101034","https://openalex.org/I74796645"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.8806,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.85947882,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"33","issue":"3","first_page":"357","last_page":"366"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12827","display_name":"Biochemical and Molecular Research","score":0.9976999759674072,"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"}},"topics":[{"id":"https://openalex.org/T12827","display_name":"Biochemical and Molecular Research","score":0.9976999759674072,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.996399998664856,"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/T11845","display_name":"Cancer therapeutics and mechanisms","score":0.991100013256073,"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/mycobacterium-tuberculosis","display_name":"Mycobacterium tuberculosis","score":0.7534462809562683},{"id":"https://openalex.org/keywords/tuberculosis","display_name":"Tuberculosis","score":0.6455388069152832},{"id":"https://openalex.org/keywords/minimum-inhibitory-concentration","display_name":"Minimum inhibitory concentration","score":0.6150925755500793},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5887071490287781},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.534955620765686},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.5001702308654785},{"id":"https://openalex.org/keywords/ic50","display_name":"IC50","score":0.4694098234176636},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4563087522983551},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4414340853691101},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.4290158450603485},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4279375672340393},{"id":"https://openalex.org/keywords/antibacterial-activity","display_name":"Antibacterial activity","score":0.42150670289993286},{"id":"https://openalex.org/keywords/bacteria","display_name":"Bacteria","score":0.4014788269996643},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.37064552307128906},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.3325616121292114},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3292331397533417},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.31794866919517517},{"id":"https://openalex.org/keywords/antibiotics","display_name":"Antibiotics","score":0.2865200340747833},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.27275925874710083},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.19997376203536987},{"id":"https://openalex.org/keywords/veterinary-medicine","display_name":"Veterinary medicine","score":0.09507423639297485},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.08131703734397888}],"concepts":[{"id":"https://openalex.org/C2777975735","wikidata":"https://www.wikidata.org/wiki/Q130971","display_name":"Mycobacterium tuberculosis","level":3,"score":0.7534462809562683},{"id":"https://openalex.org/C2781069245","wikidata":"https://www.wikidata.org/wiki/Q12204","display_name":"Tuberculosis","level":2,"score":0.6455388069152832},{"id":"https://openalex.org/C176947019","wikidata":"https://www.wikidata.org/wiki/Q597889","display_name":"Minimum inhibitory concentration","level":3,"score":0.6150925755500793},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5887071490287781},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.534955620765686},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.5001702308654785},{"id":"https://openalex.org/C2777752497","wikidata":"https://www.wikidata.org/wiki/Q286779","display_name":"IC50","level":3,"score":0.4694098234176636},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4563087522983551},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4414340853691101},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.4290158450603485},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4279375672340393},{"id":"https://openalex.org/C2780104969","wikidata":"https://www.wikidata.org/wiki/Q4774530","display_name":"Antibacterial activity","level":3,"score":0.42150670289993286},{"id":"https://openalex.org/C523546767","wikidata":"https://www.wikidata.org/wiki/Q10876","display_name":"Bacteria","level":2,"score":0.4014788269996643},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.37064552307128906},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3325616121292114},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3292331397533417},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.31794866919517517},{"id":"https://openalex.org/C501593827","wikidata":"https://www.wikidata.org/wiki/Q12187","display_name":"Antibiotics","level":2,"score":0.2865200340747833},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.27275925874710083},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.19997376203536987},{"id":"https://openalex.org/C42972112","wikidata":"https://www.wikidata.org/wiki/Q170201","display_name":"Veterinary medicine","level":1,"score":0.09507423639297485},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.08131703734397888},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000067996","descriptor_name":"RAW 264.7 Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000067996","descriptor_name":"RAW 264.7 Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000067996","descriptor_name":"RAW 264.7 Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"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":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"D013329","descriptor_name":"Structure-Activity Relationship","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":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D050540","descriptor_name":"Ketol-Acid Reductoisomerase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D050540","descriptor_name":"Ketol-Acid Reductoisomerase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D050540","descriptor_name":"Ketol-Acid Reductoisomerase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-019-00184-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-019-00184-1","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:30666485","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30666485","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:espace.library.uq.edu.au:UQ:3b22e95","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306402388","display_name":"Queensland's institutional digital repository (The University of Queensland)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I165143802","host_organization_name":"The University of Queensland","host_organization_lineage":["https://openalex.org/I165143802"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6899999976158142,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"},{"id":"https://openalex.org/F4320334705","display_name":"National Health and Medical Research Council","ror":"https://ror.org/011kf5r70"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1893024652","https://openalex.org/W1972758026","https://openalex.org/W1985588649","https://openalex.org/W1985695373","https://openalex.org/W2017078494","https://openalex.org/W2029194011","https://openalex.org/W2032817710","https://openalex.org/W2039399915","https://openalex.org/W2047321776","https://openalex.org/W2054041231","https://openalex.org/W2067576392","https://openalex.org/W2072292761","https://openalex.org/W2084550263","https://openalex.org/W2093367362","https://openalex.org/W2102377211","https://openalex.org/W2103428939","https://openalex.org/W2125112523","https://openalex.org/W2126576359","https://openalex.org/W2280552117","https://openalex.org/W2323006395","https://openalex.org/W2345658643","https://openalex.org/W2770545630","https://openalex.org/W2782448955","https://openalex.org/W2794494256","https://openalex.org/W4237342534"],"related_works":["https://openalex.org/W1528942931","https://openalex.org/W57367030","https://openalex.org/W2029672467","https://openalex.org/W1982897317","https://openalex.org/W2101155251","https://openalex.org/W1968326589","https://openalex.org/W3039379139","https://openalex.org/W2047838177","https://openalex.org/W1978235021","https://openalex.org/W2004834660"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":13},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":4}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}
