{"id":"https://openalex.org/W2108801455","doi":"https://doi.org/10.1186/1758-2946-2-s1-p24","title":"Virtual screening by high-throughput docking using hydrogen bonding constraints for targeting a protein-protein interface in M. tuberculosis","display_name":"Virtual screening by high-throughput docking using hydrogen bonding constraints for targeting a protein-protein interface in M. tuberculosis","publication_year":2010,"publication_date":"2010-05-01","ids":{"openalex":"https://openalex.org/W2108801455","doi":"https://doi.org/10.1186/1758-2946-2-s1-p24","mag":"2108801455"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-2-s1-p24","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-p24","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-2-S1-P24","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-2-S1-P24","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5031181726","display_name":"Oliver Koch","orcid":"https://orcid.org/0000-0001-9228-217X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Oliver Koch","raw_affiliation_strings":["Intervet Innovation GmbH, Zur Propstei, 55270, Schwabenheim, Germany","MOLISA GmbH, Brenneckestra\u00dfe 20, 39118, Magdeburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Intervet Innovation GmbH, Zur Propstei, 55270, Schwabenheim, Germany","institution_ids":[]},{"raw_affiliation_string":"MOLISA GmbH, Brenneckestra\u00dfe 20, 39118, Magdeburg, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047684764","display_name":"Tarkan J\u00e4ger","orcid":"https://orcid.org/0000-0002-2390-0226"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"T J\u00e4ger","raw_affiliation_strings":["MOLISA GmbH, Brenneckestra\u00dfe 20, 39118, Magdeburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"MOLISA GmbH, Brenneckestra\u00dfe 20, 39118, Magdeburg, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008985143","display_name":"Leopold Floh\u00e9","orcid":"https://orcid.org/0000-0003-0940-8179"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"L Floh\u00e9","raw_affiliation_strings":["MOLISA GmbH, Brenneckestra\u00dfe 20, 39118, Magdeburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"MOLISA GmbH, Brenneckestra\u00dfe 20, 39118, Magdeburg, Germany","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108506514","display_name":"PM Selzer","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"PM Selzer","raw_affiliation_strings":["Intervet Innovation GmbH, Zur Propstei, 55270, Schwabenheim, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Intervet Innovation GmbH, Zur Propstei, 55270, Schwabenheim, Germany","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.3435,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.64400074,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"2","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"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/T12412","display_name":"Enzyme function and inhibition","score":0.9955999851226807,"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/T10274","display_name":"Synthesis and biological activity","score":0.9922999739646912,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8998230695724487},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6790552139282227},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.640217661857605},{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.6259495615959167},{"id":"https://openalex.org/keywords/tuberculosis","display_name":"Tuberculosis","score":0.529796302318573},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.46571803092956543},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.4274154007434845},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"High-throughput screening","score":0.4222589433193207},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.41449469327926636},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.38473764061927795},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3627394735813141},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.34782740473747253},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.19351637363433838},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.16335219144821167},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1256268322467804},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11621123552322388},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.07094165682792664}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8998230695724487},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6790552139282227},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.640217661857605},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.6259495615959167},{"id":"https://openalex.org/C2781069245","wikidata":"https://www.wikidata.org/wiki/Q12204","display_name":"Tuberculosis","level":2,"score":0.529796302318573},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.46571803092956543},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.4274154007434845},{"id":"https://openalex.org/C51323132","wikidata":"https://www.wikidata.org/wiki/Q626251","display_name":"High-throughput screening","level":2,"score":0.4222589433193207},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.41449469327926636},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.38473764061927795},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3627394735813141},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34782740473747253},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.19351637363433838},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.16335219144821167},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1256268322467804},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11621123552322388},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.07094165682792664},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C157915830","wikidata":"https://www.wikidata.org/wiki/Q2928001","display_name":"Bubble","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C129307140","wikidata":"https://www.wikidata.org/wiki/Q6795880","display_name":"Maximum bubble pressure method","level":3,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/1758-2946-2-s1-p24","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-p24","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-2-S1-P24","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:660994b0325041778f5f715fe552206b","is_oa":true,"landing_page_url":"https://doaj.org/article/660994b0325041778f5f715fe552206b","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 2, Iss Suppl 1, p P24 (2010)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:2867157","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2867157","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-2-s1-p24","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-p24","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-2-S1-P24","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.8299999833106995}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2108801455.pdf","grobid_xml":"https://content.openalex.org/works/W2108801455.grobid-xml"},"referenced_works_count":2,"referenced_works":["https://openalex.org/W2095512358","https://openalex.org/W2206437677"],"related_works":["https://openalex.org/W1581147483","https://openalex.org/W4310018788","https://openalex.org/W2329052364","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2417162538","https://openalex.org/W2336040088","https://openalex.org/W2027065525","https://openalex.org/W2773493604","https://openalex.org/W2269591907"],"abstract_inverted_index":{"The":[0],"resurgence":[1],"of":[2,12,26,38,69,78,83,99,133,152,182,186],"Tuberculosis,":[3],"caused":[4],"primarily":[5],"by":[6],"Mycobacterium":[7],"tuberculosis,":[8,40],"and":[9,144,167,177,207],"the":[10,18,33,67,73,96,100,110,131,150,153,183,187],"appearance":[11],"drug":[13],"resistant":[14],"tuberculosis":[15],"strains":[16],"encourage":[17],"need":[19],"for":[20,44,48,62,66,80,118,215],"new":[21],"drugs":[22,65],"with":[23,123,194,204],"alternative":[24],"mode":[25],"actions":[27],"[1].":[28],"An":[29],"interesting":[30,134],"drug-target":[31],"is":[32,42],"Thioredoxin-Reductase":[34],"(TrxR)/Thioredoxin":[35],"(Trx)":[36],"System":[37],"M.":[39],"which":[41],"responsible":[43],"providing":[45],"reducing":[46],"equivalents":[47],"many":[49],"cellular":[50],"processes":[51],"including":[52],"bacterial":[53],"antioxidant":[54],"defence":[55],"[2].\r\n\r\nWe":[56],"performed":[57],"a":[58,160,168,172,208],"virtual":[59],"screening":[60],"approach":[61],"identifying":[63],"novel":[64],"treatment":[68],"Tuberculosis":[70],"that":[71,121,138],"used":[72],"hydrogen":[74,89,126],"bonding":[75,90,127],"constraint":[76],"functionality":[77],"GOLD":[79],"pre-processing":[81],"instead":[82],"using":[84,159,175],"pharmacophore":[85],"filtering.":[86],"Two":[87],"important":[88],"interactions":[91],"could":[92],"be":[93],"identified":[94],"at":[95],"protein-protein":[97],"interface":[98],"TrxR-Trx":[101],"complex.":[102],"A":[103],"high-throughput":[104],"docking":[105,147],"was":[106,157],"applied":[107],"to":[108,136],"filter":[109],"Intervet":[111],"in-house":[112],"compound":[113,155,189],"library":[114],"(~6.5":[115],"million":[116],"compounds)":[117],"possible":[119],"hits":[120],"interact":[122],"these":[124],"two":[125],"acceptors.":[128],"This":[129],"reduced":[130,154],"number":[132],"compounds":[135,203],"151768":[137],"were":[139],"redocked":[140],"without":[141],"any":[142],"constraints":[143],"more":[145],"accurate":[146],"settings.":[148],"Finally,":[149],"ranking":[151],"set":[156],"obtained":[158],"normalisation":[161],"based":[162],"on":[163],"molecular":[164,210],"weight":[165,211],"[3]":[166],"consensus":[169],"scoring":[170],"in":[171],"restrictive":[173],"way":[174],"Chemscore":[176],"ASPscore.\r\n\r\nSo":[178],"far,":[179],"six":[180],"out":[181],"first":[184],"25":[185],"ranked":[188],"list":[190],"showed":[191],"an":[192,195],"activity":[193],"IC50":[196],"value":[197],"upto":[198],"\u03bcM":[199],"range.":[200],"Especially":[201],"three":[202],"different":[205],"scaffolds":[206],"low":[209],"are":[212],"promising":[213],"candidates":[214],"further":[216],"developments.":[217]},"counts_by_year":[],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}