{"id":"https://openalex.org/W2407399801","doi":"https://doi.org/10.1021/acs.jcim.5b00453","title":"Insights from Fragment Hit Binding Assays by Molecular Simulations","display_name":"Insights from Fragment Hit Binding Assays by Molecular Simulations","publication_year":2015,"publication_date":"2015-09-16","ids":{"openalex":"https://openalex.org/W2407399801","doi":"https://doi.org/10.1021/acs.jcim.5b00453","mag":"2407399801","pmid":"https://pubmed.ncbi.nlm.nih.gov/26376295"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00453","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00453","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/A5004684799","display_name":"Noelia Ferruz","orcid":"https://orcid.org/0000-0003-4172-8201"},"institutions":[{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]},{"id":"https://openalex.org/I2801864671","display_name":"Barcelona Biomedical Research Park","ror":"https://ror.org/05sajct49","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2801864671"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Noelia Ferruz","raw_affiliation_strings":["Computational\rBiophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003 Barcelona, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational\rBiophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003 Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I2801864671","https://openalex.org/I170486558"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Matthew J. Harvey","orcid":null},"institutions":[{"id":"https://openalex.org/I2801864671","display_name":"Barcelona Biomedical Research Park","ror":"https://ror.org/05sajct49","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2801864671"]},{"id":"https://openalex.org/I4210153560","display_name":"Acellera (Spain)","ror":"https://ror.org/051pfzb30","country_code":"ES","type":"company","lineage":["https://openalex.org/I4210153560"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Matthew J. Harvey","raw_affiliation_strings":["Acellera, Barcelona\rBiomedical Research Park (PRBB), Doctor\rAiguader 88, 08003, Barcelona, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Acellera, Barcelona\rBiomedical Research Park (PRBB), Doctor\rAiguader 88, 08003, Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I2801864671","https://openalex.org/I4210153560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052116809","display_name":"Jordi Mestres","orcid":"https://orcid.org/0000-0002-5202-4501"},"institutions":[{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]},{"id":"https://openalex.org/I4210136145","display_name":"Municipal Institute for Medical Research","ror":"https://ror.org/039evc422","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210136145"]},{"id":"https://openalex.org/I4210156109","display_name":"Hospital del Mar Research Institute","ror":"https://ror.org/042nkmz09","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210156109","https://openalex.org/I4387153040"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jordi Mestres","raw_affiliation_strings":["Systems\rPharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Barcelona, Catalonia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Systems\rPharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Barcelona, Catalonia, Spain","institution_ids":["https://openalex.org/I170486558","https://openalex.org/I4210156109","https://openalex.org/I4210136145"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027026045","display_name":"Gianni De Fabritiis","orcid":"https://orcid.org/0000-0003-3913-4877"},"institutions":[{"id":"https://openalex.org/I11932220","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I11932220"]},{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]},{"id":"https://openalex.org/I2801864671","display_name":"Barcelona Biomedical Research Park","ror":"https://ror.org/05sajct49","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2801864671"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Gianni De Fabritiis","raw_affiliation_strings":["Computational\rBiophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003 Barcelona, Barcelona, Spain","Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats, Passeig Lluis Companys 23, 08010 Barcelona, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational\rBiophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003 Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I2801864671","https://openalex.org/I170486558"]},{"raw_affiliation_string":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats, Passeig Lluis Companys 23, 08010 Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I11932220"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":6.905,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.97459969,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"55","issue":"10","first_page":"2200","last_page":"2205"},"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9966999888420105,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9947999715805054,"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/fragment","display_name":"Fragment (logic)","score":0.8088617324829102},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.7072451710700989},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.6380792856216431},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6202649474143982},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.565290093421936},{"id":"https://openalex.org/keywords/serine-protease","display_name":"Serine protease","score":0.4875304400920868},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.47741901874542236},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.4701407551765442},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.41084909439086914},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3704606890678406},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.303717702627182},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3028397560119629},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.2948615849018097},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.20267099142074585},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.16348937153816223},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.14707395434379578},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.12263613939285278},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.10038867592811584},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.05835461616516113}],"concepts":[{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.8088617324829102},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.7072451710700989},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.6380792856216431},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6202649474143982},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.565290093421936},{"id":"https://openalex.org/C2777807008","wikidata":"https://www.wikidata.org/wiki/Q87324999","display_name":"Serine protease","level":4,"score":0.4875304400920868},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.47741901874542236},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4701407551765442},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.41084909439086914},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3704606890678406},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.303717702627182},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3028397560119629},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.2948615849018097},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.20267099142074585},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.16348937153816223},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.14707395434379578},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.12263613939285278},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.10038867592811584},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.05835461616516113}],"mesh":[{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5b00453","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00453","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:26376295","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26376295","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/G5693870040","display_name":null,"funder_award_id":"BIO2011-26669","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G7272294875","display_name":null,"funder_award_id":"BIO2011-27450","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"}],"funders":[{"id":"https://openalex.org/F4320321505","display_name":"Generalitat de Catalunya","ror":"https://ror.org/01bg62x04"},{"id":"https://openalex.org/F4320322930","display_name":"Ministerio de Ciencia e Innovaci\u00f3n","ror":"https://ror.org/034900433"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W1964069747","https://openalex.org/W1969903391","https://openalex.org/W1972091733","https://openalex.org/W1981078831","https://openalex.org/W1983208005","https://openalex.org/W1989524557","https://openalex.org/W1989814214","https://openalex.org/W1990593157","https://openalex.org/W1991820295","https://openalex.org/W2010273719","https://openalex.org/W2016336300","https://openalex.org/W2019971393","https://openalex.org/W2023152464","https://openalex.org/W2026598007","https://openalex.org/W2030316086","https://openalex.org/W2040370739","https://openalex.org/W2040769521","https://openalex.org/W2049225373","https://openalex.org/W2049489032","https://openalex.org/W2053166844","https://openalex.org/W2056137443","https://openalex.org/W2062231783","https://openalex.org/W2062831929","https://openalex.org/W2065793660","https://openalex.org/W2066795144","https://openalex.org/W2076419401","https://openalex.org/W2078083982","https://openalex.org/W2080541449","https://openalex.org/W2082586732","https://openalex.org/W2086815823","https://openalex.org/W2087182999","https://openalex.org/W2103899112","https://openalex.org/W2132094707","https://openalex.org/W2133620840","https://openalex.org/W2135735505","https://openalex.org/W2136144807","https://openalex.org/W2152491970","https://openalex.org/W2161311348","https://openalex.org/W2170048458","https://openalex.org/W2173920250","https://openalex.org/W2317766861","https://openalex.org/W2333149052","https://openalex.org/W2949504121","https://openalex.org/W4232872069"],"related_works":["https://openalex.org/W3187200704","https://openalex.org/W2903287478","https://openalex.org/W2031259671","https://openalex.org/W3112966125","https://openalex.org/W1990832091","https://openalex.org/W4240532245","https://openalex.org/W1961356786","https://openalex.org/W4392059316","https://openalex.org/W2073233024","https://openalex.org/W1966443150"],"abstract_inverted_index":{"Novel":[0],"bioactive":[1],"molecules":[2],"can":[3,108],"be":[4,109],"rationally":[5],"designed":[6],"by":[7],"growing":[8],"and":[9,17,40,71,92],"linking":[10],"small":[11],"fragments.":[12],"Because":[13],"fragments":[14,48],"are":[15,73],"fast":[16],"promiscuous,":[18],"it":[19],"is":[20,86],"common":[21],"to":[22,111],"have":[23],"contradictory":[24],"hit":[25],"results":[26,103],"between":[27],"different":[28],"experimental":[29,62],"screening":[30,115],"techniques.":[31],"Here,":[32],"we":[33],"simultaneously":[34],"determine":[35],"fragment":[36,114],"binding":[37],"poses,":[38],"affinities,":[39],"kinetics":[41],"on":[42],"a":[43],"focused":[44],"library":[45],"of":[46,64,78,83,90],"42":[47],"against":[49],"the":[50,106],"serine":[51],"protease":[52],"factor":[53],"Xa":[54],"using":[55],"multimillisecond":[56],"molecular":[57],"dynamics":[58],"simulations.":[59],"We":[60],"predict":[61],"poses":[63],"12":[65],"over":[66],"15":[67],"S1":[68],"crystal":[69],"structures,":[70],"affinities":[72],"recovered":[74],"for":[75],"4":[76],"out":[77],"6.":[79],"A":[80],"kinetic":[81],"map":[82],"protein":[84],"cavities":[85],"computed":[87],"in":[88],"terms":[89],"on-":[91],"off-rates":[93],"as":[94,96],"well":[95],"insights":[97],"into":[98],"secondary":[99],"ligand":[100],"poses.":[101],"The":[102],"suggest":[104],"that":[105],"approach":[107],"useful":[110],"recapitulate":[112],"discordant":[113],"data.":[116]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":11},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":2}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}