{"id":"https://openalex.org/W2124010220","doi":"https://doi.org/10.1021/ci9002409","title":"Improving Quantitative Structure\u2212Activity Relationships through Multiobjective Optimization","display_name":"Improving Quantitative Structure\u2212Activity Relationships through Multiobjective Optimization","publication_year":2009,"publication_date":"2009-09-28","ids":{"openalex":"https://openalex.org/W2124010220","doi":"https://doi.org/10.1021/ci9002409","mag":"2124010220","pmid":"https://pubmed.ncbi.nlm.nih.gov/19785453"},"language":"en","primary_location":{"id":"doi:10.1021/ci9002409","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9002409","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/A5024737795","display_name":"Orazio Nicolotti","orcid":"https://orcid.org/0000-0001-6533-5539"},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Orazio Nicolotti","raw_affiliation_strings":["Dipartimento Farmaco-Chimico, University of Bari, via Orabona 4, I-70125 Bari, Italy","Dipartimento Farmaco-Chimico , University of Bari, via Orabona 4, I 70125 Bari , Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento Farmaco-Chimico, University of Bari, via Orabona 4, I-70125 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]},{"raw_affiliation_string":"Dipartimento Farmaco-Chimico , University of Bari, via Orabona 4, I 70125 Bari , Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030577168","display_name":"Ilenia Giangreco","orcid":"https://orcid.org/0000-0002-3345-0230"},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Ilenia Giangreco","raw_affiliation_strings":["Dipartimento Farmaco-Chimico, University of Bari, via Orabona 4, I-70125 Bari, Italy","Dipartimento Farmaco-Chimico , University of Bari, via Orabona 4, I 70125 Bari , Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento Farmaco-Chimico, University of Bari, via Orabona 4, I-70125 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]},{"raw_affiliation_string":"Dipartimento Farmaco-Chimico , University of Bari, via Orabona 4, I 70125 Bari , Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034342550","display_name":"Teresa Fabiola Miscioscia","orcid":null},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Teresa Fabiola Miscioscia","raw_affiliation_strings":["Dipartimento Farmaco-Chimico, University of Bari, via Orabona 4, I-70125 Bari, Italy","Dipartimento Farmaco-Chimico , University of Bari, via Orabona 4, I 70125 Bari , Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento Farmaco-Chimico, University of Bari, via Orabona 4, I-70125 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]},{"raw_affiliation_string":"Dipartimento Farmaco-Chimico , University of Bari, via Orabona 4, I 70125 Bari , Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087208103","display_name":"Angelo Carotti","orcid":null},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Angelo Carotti","raw_affiliation_strings":["Dipartimento Farmaco-Chimico, University of Bari, via Orabona 4, I-70125 Bari, Italy","Dipartimento Farmaco-Chimico , University of Bari, via Orabona 4, I 70125 Bari , Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento Farmaco-Chimico, University of Bari, via Orabona 4, I-70125 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]},{"raw_affiliation_string":"Dipartimento Farmaco-Chimico , University of Bari, via Orabona 4, I 70125 Bari , Italy","institution_ids":["https://openalex.org/I5561750"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5024737795"],"corresponding_institution_ids":["https://openalex.org/I5561750"],"apc_list":null,"apc_paid":null,"fwci":3.8965,"has_fulltext":false,"cited_by_count":50,"citation_normalized_percentile":{"value":0.93713231,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"49","issue":"10","first_page":"2290","last_page":"2302"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9939000010490417,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9886999726295471,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8425887823104858},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.649648904800415},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.6210241317749023},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4940043091773987},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4550716280937195},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3652103543281555},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3301014006137848},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.29508864879608154},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2915271520614624},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17804116010665894}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8425887823104858},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.649648904800415},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6210241317749023},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4940043091773987},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4550716280937195},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3652103543281555},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3301014006137848},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.29508864879608154},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2915271520614624},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17804116010665894},{"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010649","descriptor_name":"Phenylalanine","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013917","descriptor_name":"Thrombin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014357","descriptor_name":"Trypsin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014357","descriptor_name":"Trypsin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014357","descriptor_name":"Trypsin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014357","descriptor_name":"Trypsin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014357","descriptor_name":"Trypsin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014357","descriptor_name":"Trypsin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014361","descriptor_name":"Trypsin Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci9002409","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9002409","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:19785453","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19785453","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:ricerca.uniba.it:11586/116129","is_oa":false,"landing_page_url":"http://hdl.handle.net/11586/116129","pdf_url":null,"source":{"id":"https://openalex.org/S4377196296","display_name":"CINECA IRIS Institutional Research Information System (University of Bari Aldo Moro)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I5561750","host_organization_name":"University of Bari Aldo Moro","host_organization_lineage":["https://openalex.org/I5561750"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/17","score":0.5199999809265137,"display_name":"Partnerships for the goals"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320321873","display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca","ror":"https://ror.org/0166hxq48"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W10639359","https://openalex.org/W1530942429","https://openalex.org/W1966657120","https://openalex.org/W1971934634","https://openalex.org/W1977382278","https://openalex.org/W1984220076","https://openalex.org/W1986240377","https://openalex.org/W1988771765","https://openalex.org/W1990451437","https://openalex.org/W1992419399","https://openalex.org/W1996142026","https://openalex.org/W2022208576","https://openalex.org/W2035127771","https://openalex.org/W2035438444","https://openalex.org/W2050456292","https://openalex.org/W2052030759","https://openalex.org/W2058466816","https://openalex.org/W2063582316","https://openalex.org/W2064342065","https://openalex.org/W2067582939","https://openalex.org/W2072537419","https://openalex.org/W2074681440","https://openalex.org/W2080653934","https://openalex.org/W2089996359","https://openalex.org/W2091860620","https://openalex.org/W2092760899","https://openalex.org/W2113863960","https://openalex.org/W2118868944","https://openalex.org/W2127760066","https://openalex.org/W2130479394","https://openalex.org/W2488471529","https://openalex.org/W4237770976"],"related_works":["https://openalex.org/W3185720802","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2336040088","https://openalex.org/W2072444571","https://openalex.org/W2009937564","https://openalex.org/W1973079533","https://openalex.org/W4318472429","https://openalex.org/W2528897472"],"abstract_inverted_index":{"A":[0],"multiobjective":[1],"optimization":[2],"algorithm":[3],"was":[4,43,126,153,193],"proposed":[5,23],"for":[6,37,114],"the":[7,21,26,54,57,69,78,89,103,135,138],"automated":[8],"integration":[9],"of":[10,28,31,71,88,102,119,137,146,187,204,207],"structure-":[11],"and":[12,51,81,156,163,169,209],"ligand-based":[13],"molecular":[14,117],"design.":[15],"Driven":[16],"by":[17,158],"a":[18,29,61,99,184,196,220],"genetic":[19],"algorithm,":[20],"herein":[22],"approach":[24,192],"enabled":[25],"detection":[27],"number":[30],"trade-off":[32,105,165],"QSAR":[33,74,202],"models":[34,76,166],"accounting":[35],"simultaneously":[36],"two":[38,211],"independent":[39],"objectives.":[40],"The":[41,191],"first":[42],"biased":[44],"toward":[45],"best":[46],"regressions":[47],"among":[48],"docking":[49,173],"scores":[50],"biological":[52,217],"affinities;":[53],"second":[55],"minimized":[56],"atom":[58],"displacements":[59],"from":[60,183],"properly":[62],"established":[63],"crystal-based":[64],"binding":[65,121,131,148],"topology.":[66],"Based":[67],"on":[68,134,195],"concept":[70],"dominance,":[72],"3D":[73],"equivalent":[75,161],"profiled":[77],"Pareto":[79],"frontier":[80],"were,":[82],"thus,":[83],"designated":[84],"as":[85],"nondominated":[86],"solutions":[87],"search":[90],"space.":[91],"K-means":[92],"clustering":[93],"was,":[94],"then,":[95],"operated":[96],"to":[97,111,141,201],"select":[98],"representative":[100],"subset":[101],"available":[104],"models.":[106],"These":[107],"were":[108,167],"effectively":[109],"subjected":[110],"GRID/GOLPE":[112],"analyses":[113],"quantitatively":[115],"featuring":[116],"determinants":[118],"ligand":[120,139],"affinity.":[122],"More":[123],"specifically,":[124],"it":[125],"demonstrated":[127],"that":[128],"a)":[129],"diverse":[130,160],"conformations":[132],"occurred":[133],"basis":[136],"ability":[140],"profitably":[142],"contact":[143],"different":[144,216],"part":[145],"protein":[147],"site;":[149],"b)":[150],"enzyme":[151],"selectivity":[152],"better":[154,171],"approached":[155],"interpreted":[157],"combining":[159],"models;":[162],"c)":[164],"successful":[168],"even":[170],"than":[172],"virtual":[174],"screening,":[175],"in":[176],"retrieving":[177],"at":[178],"high":[179,221],"sensitivity":[180],"active":[181],"hits":[182],"large":[185,197],"pool":[186],"chemically":[188],"similar":[189],"decoys.":[190],"tested":[194],"series,":[198],"very":[199],"well-known":[200],"practitioners,":[203],"3-amidinophenylalanine":[205],"inhibitors":[206],"thrombin":[208],"trypsin,":[210],"serine":[212],"proteases":[213],"having":[214],"rather":[215],"actions":[218],"despite":[219],"sequence":[222],"similarity.":[223]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":4}],"updated_date":"2026-04-29T09:16:38.111599","created_date":"2025-10-10T00:00:00"}