{"id":"https://openalex.org/W4389301770","doi":"https://doi.org/10.1021/acs.jcim.3c01582","title":"MetalDock: An Open Access Docking Tool for Easy and Reproducible Docking of Metal Complexes","display_name":"MetalDock: An Open Access Docking Tool for Easy and Reproducible Docking of Metal Complexes","publication_year":2023,"publication_date":"2023-12-04","ids":{"openalex":"https://openalex.org/W4389301770","doi":"https://doi.org/10.1021/acs.jcim.3c01582","pmid":"https://pubmed.ncbi.nlm.nih.gov/38048559"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01582","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01582","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.3c01582","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5092128016","display_name":"Matthijs L. A. Hakkennes","orcid":"https://orcid.org/0000-0002-9285-7161"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Matthijs L. A. Hakkennes","raw_affiliation_strings":["Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020024325","display_name":"Francesco Buda","orcid":"https://orcid.org/0000-0002-7157-7654"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Francesco Buda","raw_affiliation_strings":["Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058318761","display_name":"Sylvestre Bonnet","orcid":"https://orcid.org/0000-0002-5810-3657"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Sylvestre Bonnet","raw_affiliation_strings":["Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5020024325","https://openalex.org/A5058318761"],"corresponding_institution_ids":["https://openalex.org/I121797337"],"apc_list":null,"apc_paid":null,"fwci":6.3526,"has_fulltext":false,"cited_by_count":32,"citation_normalized_percentile":{"value":0.97245262,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"63","issue":"24","first_page":"7816","last_page":"7825"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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/T10163","display_name":"Metal complexes synthesis and properties","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.8068392276763916},{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.6741414070129395},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.5444470643997192},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5055739879608154},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4650033712387085},{"id":"https://openalex.org/keywords/limiting","display_name":"Limiting","score":0.44528713822364807},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.44062134623527527},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.4225437343120575},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4124811589717865},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.33719971776008606},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.19022256135940552},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.10784131288528442},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08009317517280579},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.0757841169834137}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8068392276763916},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.6741414070129395},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.5444470643997192},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5055739879608154},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4650033712387085},{"id":"https://openalex.org/C188198153","wikidata":"https://www.wikidata.org/wiki/Q1613840","display_name":"Limiting","level":2,"score":0.44528713822364807},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.44062134623527527},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.4225437343120575},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4124811589717865},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.33719971776008606},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.19022256135940552},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.10784131288528442},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08009317517280579},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.0757841169834137},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","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}],"mesh":[{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D022126","descriptor_name":"Access to Information","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D022126","descriptor_name":"Access to Information","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D022126","descriptor_name":"Access to Information","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D022126","descriptor_name":"Access to Information","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D022126","descriptor_name":"Access to Information","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D022126","descriptor_name":"Access to Information","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","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":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.3c01582","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01582","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:38048559","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38048559","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:pubmedcentral.nih.gov:10751784","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10751784","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10751784/pdf/ci3c01582.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:scholarlypublications.universiteitleiden.nl:item_3677315","is_oa":true,"landing_page_url":"https://hdl.handle.net/1887/3677315","pdf_url":null,"source":{"id":"https://openalex.org/S4306400850","display_name":"Leiden Repository (Leiden University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I121797337","host_organization_name":"Leiden University","host_organization_lineage":["https://openalex.org/I121797337"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"Article / Letter to editor"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c01582","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01582","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321800","display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","ror":"https://ror.org/04jsz6e67"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W78337159","https://openalex.org/W1970519289","https://openalex.org/W1982545223","https://openalex.org/W1982848861","https://openalex.org/W1983304433","https://openalex.org/W1985588649","https://openalex.org/W2017438372","https://openalex.org/W2018431023","https://openalex.org/W2019066397","https://openalex.org/W2020253934","https://openalex.org/W2026265322","https://openalex.org/W2033530592","https://openalex.org/W2038576921","https://openalex.org/W2050456292","https://openalex.org/W2055770627","https://openalex.org/W2055775315","https://openalex.org/W2056591085","https://openalex.org/W2071244000","https://openalex.org/W2072961231","https://openalex.org/W2079159737","https://openalex.org/W2091443216","https://openalex.org/W2096747776","https://openalex.org/W2116373706","https://openalex.org/W2129189065","https://openalex.org/W2148284063","https://openalex.org/W2150345533","https://openalex.org/W2151591281","https://openalex.org/W2161151688","https://openalex.org/W2166880800","https://openalex.org/W2169732219","https://openalex.org/W2244699475","https://openalex.org/W2323403662","https://openalex.org/W2330799739","https://openalex.org/W2571978672","https://openalex.org/W2622837617","https://openalex.org/W2731784911","https://openalex.org/W2766726251","https://openalex.org/W2808301808","https://openalex.org/W2810111816","https://openalex.org/W3034310241","https://openalex.org/W3125756628","https://openalex.org/W3172148047","https://openalex.org/W4313419755","https://openalex.org/W6630865541"],"related_works":["https://openalex.org/W2336040088","https://openalex.org/W2136513242","https://openalex.org/W2058674645","https://openalex.org/W2766845742","https://openalex.org/W4385073511","https://openalex.org/W3199423294","https://openalex.org/W1594539819","https://openalex.org/W3113038228","https://openalex.org/W2614191518","https://openalex.org/W2007257620"],"abstract_inverted_index":{"Despite":[0],"the":[1,9,16,53,65,81,102,113,133,138],"proven":[2],"potential":[3],"of":[4,11,19,67,135,140],"metal":[5,46,87],"complexes":[6,47,69],"as":[7,110],"therapeutics,":[8],"lack":[10],"computational":[12],"tools":[13],"available":[14],"for":[15,44,85,137],"high-throughput":[17],"screening":[18],"their":[20],"interactions":[21],"with":[22,57,121],"proteins":[23],"is":[24],"a":[25,74],"limiting":[26],"factor":[27],"toward":[28],"clinical":[29],"developments.":[30],"To":[31],"address":[32],"this":[33],"challenge,":[34],"we":[35],"introduce":[36],"MetalDock,":[37],"an":[38],"easy-to-use,":[39],"open":[40],"access":[41],"docking":[42,45,55,66,139],"software":[43,61],"to":[48,63,70,79,144],"proteins.":[49,71],"Our":[50,98],"tool":[51],"integrates":[52],"AutoDock":[54],"engine":[56],"three":[58],"well-known":[59],"quantum":[60],"packages":[62],"automate":[64],"metal-organic":[68,142],"We":[72],"used":[73],"Monte":[75],"Carlo":[76],"sampling":[77],"scheme":[78],"obtain":[80],"missing":[82],"Lennard-Jones":[83],"parameters":[84,94],"12":[86],"atom":[88],"types":[89],"and":[90],"demonstrated":[91],"that":[92,101,131],"these":[93],"generalize":[95],"exceptionally":[96],"well.":[97],"results":[99],"show":[100],"poses":[103],"obtained":[104],"by":[105,118],"MetalDock":[106,136],"are":[107,129],"highly":[108],"accurate,":[109],"they":[111],"predict":[112],"binding":[114],"geometries":[115],"experimentally":[116],"determined":[117],"crystal":[119],"structures":[120],"high":[122],"spatial":[123],"reproducibility.":[124],"Three":[125],"different":[126,145],"case":[127],"studies":[128],"presented":[130],"demonstrate":[132],"versatility":[134],"diverse":[141],"compounds":[143],"biomacromolecules,":[146],"including":[147],"nucleic":[148],"acids.":[149]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":11}],"updated_date":"2026-03-27T14:29:43.386196","created_date":"2025-10-10T00:00:00"}