{"id":"https://openalex.org/W4284698157","doi":"https://doi.org/10.1021/acs.jcim.2c00436","title":"Dynamic Docking of Macrocycles in Bound and Unbound Protein Structures with DynaDock","display_name":"Dynamic Docking of Macrocycles in Bound and Unbound Protein Structures with DynaDock","publication_year":2022,"publication_date":"2022-07-07","ids":{"openalex":"https://openalex.org/W4284698157","doi":"https://doi.org/10.1021/acs.jcim.2c00436","pmid":"https://pubmed.ncbi.nlm.nih.gov/35796228"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00436","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00436","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5078000543","display_name":"Maximilian Meixner","orcid":"https://orcid.org/0000-0003-2474-7195"},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Maximilian Meixner","raw_affiliation_strings":["TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany"],"raw_orcid":"https://orcid.org/0000-0003-2474-7195","affiliations":[{"raw_affiliation_string":"TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065740777","display_name":"Martin Zachmann","orcid":null},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Martin Zachmann","raw_affiliation_strings":["TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015113771","display_name":"Sebastian Metzler","orcid":null},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Sebastian Metzler","raw_affiliation_strings":["TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064732685","display_name":"J. Scheerer","orcid":"https://orcid.org/0000-0003-3372-9634"},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jonathan Scheerer","raw_affiliation_strings":["TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany"],"raw_orcid":"https://orcid.org/0000-0003-3372-9634","affiliations":[{"raw_affiliation_string":"TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090330416","display_name":"Martin Zacharias","orcid":"https://orcid.org/0000-0001-5163-2663"},"institutions":[{"id":"https://openalex.org/I2800976808","display_name":"Fischer (Germany)","ror":"https://ror.org/04xpcky34","country_code":"DE","type":"company","lineage":["https://openalex.org/I2800976808"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Martin Zacharias","raw_affiliation_strings":["Center of Functional Protein Assemblies, Technical University Munich, Ernst-Otto-Fischer-Stra\u00dfe 8, Garching bei M\u00fcnchen 85748, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center of Functional Protein Assemblies, Technical University Munich, Ernst-Otto-Fischer-Stra\u00dfe 8, Garching bei M\u00fcnchen 85748, Germany","institution_ids":["https://openalex.org/I2800976808"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081948104","display_name":"Iris Antes","orcid":"https://orcid.org/0000-0002-2241-7187"},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Iris Antes","raw_affiliation_strings":["TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"TUM School of Life Sciences, Technical University Munich, Am Staudengarten 2, Freising 85354, Germany","institution_ids":["https://openalex.org/I62916508"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5078000543"],"corresponding_institution_ids":["https://openalex.org/I62916508"],"apc_list":null,"apc_paid":null,"fwci":0.3986,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.6127741,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"62","issue":"14","first_page":"3426","last_page":"3441"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/T10911","display_name":"Chemical Synthesis and Analysis","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"}}],"keywords":[{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.8487337231636047},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.8217087388038635},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7566194534301758},{"id":"https://openalex.org/keywords/dihedral-angle","display_name":"Dihedral angle","score":0.7029262781143188},{"id":"https://openalex.org/keywords/searching-the-conformational-space-for-docking","display_name":"Searching the conformational space for docking","score":0.6854175329208374},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6546707153320312},{"id":"https://openalex.org/keywords/conformational-ensembles","display_name":"Conformational ensembles","score":0.5102152824401855},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4680003523826599},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.44646361470222473},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.4126884937286377},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3455231189727783},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.33844688534736633},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.331332266330719},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.09096261858940125}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.8487337231636047},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8217087388038635},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7566194534301758},{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.7029262781143188},{"id":"https://openalex.org/C44695244","wikidata":"https://www.wikidata.org/wiki/Q7441727","display_name":"Searching the conformational space for docking","level":3,"score":0.6854175329208374},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6546707153320312},{"id":"https://openalex.org/C2777936996","wikidata":"https://www.wikidata.org/wiki/Q17148461","display_name":"Conformational ensembles","level":3,"score":0.5102152824401855},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4680003523826599},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.44646361470222473},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.4126884937286377},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3455231189727783},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.33844688534736633},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.331332266330719},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.09096261858940125},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"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/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","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":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00436","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00436","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35796228","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35796228","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2143602536","display_name":null,"funder_award_id":"SFB\u20051035","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":94,"referenced_works":["https://openalex.org/W197413318","https://openalex.org/W1532848864","https://openalex.org/W1545247886","https://openalex.org/W1965939933","https://openalex.org/W1968984443","https://openalex.org/W1969820796","https://openalex.org/W1970393904","https://openalex.org/W1970420158","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1986568494","https://openalex.org/W1987971958","https://openalex.org/W1998233841","https://openalex.org/W2007110714","https://openalex.org/W2011301426","https://openalex.org/W2014509089","https://openalex.org/W2019574809","https://openalex.org/W2023018411","https://openalex.org/W2028046413","https://openalex.org/W2028215706","https://openalex.org/W2035266068","https://openalex.org/W2035356925","https://openalex.org/W2035504218","https://openalex.org/W2039485495","https://openalex.org/W2041496309","https://openalex.org/W2042699875","https://openalex.org/W2047174875","https://openalex.org/W2047463894","https://openalex.org/W2047730466","https://openalex.org/W2049101210","https://openalex.org/W2058929577","https://openalex.org/W2059367931","https://openalex.org/W2067174909","https://openalex.org/W2068609655","https://openalex.org/W2072537419","https://openalex.org/W2076932757","https://openalex.org/W2077467665","https://openalex.org/W2078374001","https://openalex.org/W2090431249","https://openalex.org/W2091492589","https://openalex.org/W2097888801","https://openalex.org/W2103734924","https://openalex.org/W2106140689","https://openalex.org/W2107029002","https://openalex.org/W2111760542","https://openalex.org/W2113450820","https://openalex.org/W2113707751","https://openalex.org/W2114239896","https://openalex.org/W2115133023","https://openalex.org/W2136359146","https://openalex.org/W2139306838","https://openalex.org/W2147993766","https://openalex.org/W2153598858","https://openalex.org/W2154634489","https://openalex.org/W2158177781","https://openalex.org/W2164270482","https://openalex.org/W2164383570","https://openalex.org/W2173924909","https://openalex.org/W2231799974","https://openalex.org/W2281603397","https://openalex.org/W2313116527","https://openalex.org/W2332712348","https://openalex.org/W2342488026","https://openalex.org/W2404280981","https://openalex.org/W2484160537","https://openalex.org/W2521718525","https://openalex.org/W2559744632","https://openalex.org/W2571978672","https://openalex.org/W2575434942","https://openalex.org/W2623185018","https://openalex.org/W2739232261","https://openalex.org/W2782827041","https://openalex.org/W2789059526","https://openalex.org/W2794774007","https://openalex.org/W2807496814","https://openalex.org/W2911847761","https://openalex.org/W2913359477","https://openalex.org/W2932297636","https://openalex.org/W2950821797","https://openalex.org/W2955986556","https://openalex.org/W2971800735","https://openalex.org/W2972880929","https://openalex.org/W2981262688","https://openalex.org/W2989999045","https://openalex.org/W3004670928","https://openalex.org/W3007440243","https://openalex.org/W3110275404","https://openalex.org/W3131397018","https://openalex.org/W3183276098","https://openalex.org/W3184077889","https://openalex.org/W3194947487","https://openalex.org/W4207033269","https://openalex.org/W4239346965","https://openalex.org/W4255960536"],"related_works":["https://openalex.org/W2148970764","https://openalex.org/W2011402683","https://openalex.org/W2079298303","https://openalex.org/W2610329791","https://openalex.org/W2167062204","https://openalex.org/W2160188189","https://openalex.org/W1974422922","https://openalex.org/W2083262282","https://openalex.org/W2106810308","https://openalex.org/W4294957617"],"abstract_inverted_index":{"Macrocycles":[0],"are":[1,61],"interesting":[2],"molecules":[3],"with":[4,164],"unique":[5],"features":[6],"due":[7,176],"to":[8,138,177,201],"their":[9],"conformationally":[10],"constrained":[11],"yet":[12],"flexible":[13,127,197],"ring":[14,43,135,209],"structure.":[15],"This":[16],"characteristic":[17],"poses":[18],"a":[19,97,125,134,156],"difficult":[20],"challenge":[21],"for":[22,88,101],"computational":[23],"modeling":[24],"studies":[25],"since":[26],"they":[27],"rely":[28],"on":[29],"accurate":[30,90],"structural":[31,111],"descriptions.":[32],"In":[33,73],"particular,":[34],"molecular":[35,80,182,219],"docking":[36,71,84,190],"calculations":[37,191],"suffer":[38],"from":[39],"the":[40,67,89,106,139,143,147,178,207,223],"lack":[41],"of":[42,69,92,105,149,155,159,180,222],"flexibility":[44,183],"during":[45],"pose":[46],"generation,":[47],"which":[48,65],"is":[49],"often":[50],"compensated":[51],"by":[52,195,217],"using":[53],"pregenerated":[54],"ligand":[55],"conformer":[56,136],"ensembles.":[57],"Moreover,":[58],"receptor":[59],"structures":[60,123],"mainly":[62,193],"treated":[63],"rigidly,":[64],"limits":[66],"use":[68],"many":[70],"tools.":[72],"this":[74],"study,":[75],"we":[76],"optimized":[77],"our":[78,185],"previous":[79],"dynamics-based":[81],"sampling":[82],"and":[83,109,120,166,171,212],"pipeline":[85],"specifically":[86],"designed":[87],"prediction":[91],"macrocyclic":[93,107,208],"compounds.":[94],"We":[95],"developed":[96],"dihedral":[98],"classification":[99],"procedure":[100],"in-depth":[102],"conformational":[103],"analysis":[104],"rings":[108],"extracted":[110],"ensembles":[112],"that":[113,132,199],"were":[114,192],"subsequently":[115],"docked":[116,224],"in":[117,142,169,184],"both":[118],"bound":[119,140,170],"unbound":[121,172],"protein":[122,173],"employing":[124],"fully":[126],"approach.":[128,186],"Our":[129],"results":[130],"suggest":[131],"including":[133],"close":[137],"state":[141],"starting":[144],"ensemble":[145],"increases":[146],"chance":[148],"successful":[150],"docking.":[151],"The":[152,187],"bioactive":[153],"conformations":[154],"diverse":[157],"set":[158],"ligands":[160],"could":[161,213],"be":[162,214],"predicted":[163],"high":[165],"decent":[167],"accuracy":[168],"structures,":[174],"respectively,":[175],"incorporation":[179],"full":[181],"remaining":[188],"unsuccessful":[189],"caused":[194],"large":[196],"substituents":[198],"bind":[200],"surface-exposed":[202],"binding":[203],"sites,":[204],"rather":[205],"than":[206],"per":[210],"se":[211],"further":[215],"improved":[216],"explicit":[218],"dynamics":[220],"simulations":[221],"complex.":[225]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":3}],"updated_date":"2026-08-01T09:00:35.917206","created_date":"2025-10-10T00:00:00"}