{"id":"https://openalex.org/W1979324847","doi":"https://doi.org/10.1021/ci700346y","title":"QSAR Models for the Human H<sup>+</sup>/Peptide Symporter, hPEPT1:\u2009 Affinity Prediction Using Alignment-Independent Descriptors","display_name":"QSAR Models for the Human H<sup>+</sup>/Peptide Symporter, hPEPT1:\u2009 Affinity Prediction Using Alignment-Independent Descriptors","publication_year":2007,"publication_date":"2007-12-20","ids":{"openalex":"https://openalex.org/W1979324847","doi":"https://doi.org/10.1021/ci700346y","mag":"1979324847","pmid":"https://pubmed.ncbi.nlm.nih.gov/18092768"},"language":"en","primary_location":{"id":"doi:10.1021/ci700346y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700346y","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/A5101970289","display_name":"Simon Birks\u00f8 Larsen","orcid":"https://orcid.org/0000-0003-0924-483X"},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":true,"raw_author_name":"Simon Birks\u00f8 Larsen","raw_affiliation_strings":["Biostructural Research, Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, DK-2100 Copenhagen, Denmark"],"affiliations":[{"raw_affiliation_string":"Biostructural Research, Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046853170","display_name":"Flemming Steen J\u00f8rgensen","orcid":"https://orcid.org/0000-0001-8040-2998"},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Flemming Steen J\u00f8rgensen","raw_affiliation_strings":["Biostructural Research, Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, DK-2100 Copenhagen, Denmark"],"affiliations":[{"raw_affiliation_string":"Biostructural Research, Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002139604","display_name":"Lars Olsen","orcid":"https://orcid.org/0000-0002-7607-7130"},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Lars Olsen","raw_affiliation_strings":["Biostructural Research, Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, DK-2100 Copenhagen, Denmark"],"affiliations":[{"raw_affiliation_string":"Biostructural Research, Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5101970289"],"corresponding_institution_ids":["https://openalex.org/I124055696"],"apc_list":null,"apc_paid":null,"fwci":3.3892,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.91717319,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"48","issue":"1","first_page":"233","last_page":"241"},"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":0.9854000210762024,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9843999743461609,"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/grind","display_name":"Grind","score":0.7281593680381775},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.717278242111206},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5427132248878479},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.5157302021980286},{"id":"https://openalex.org/keywords/interpretation","display_name":"Interpretation (philosophy)","score":0.5018875598907471},{"id":"https://openalex.org/keywords/projection","display_name":"Projection (relational algebra)","score":0.493417888879776},{"id":"https://openalex.org/keywords/partial-least-squares-regression","display_name":"Partial least squares regression","score":0.47578537464141846},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4636598229408264},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4544012248516083},{"id":"https://openalex.org/keywords/latent-variable","display_name":"Latent variable","score":0.44206202030181885},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4237537384033203},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4137457013130188},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3974420130252838},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.2694273293018341},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2539188265800476},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.08398622274398804}],"concepts":[{"id":"https://openalex.org/C2779201687","wikidata":"https://www.wikidata.org/wiki/Q638274","display_name":"Grind","level":3,"score":0.7281593680381775},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.717278242111206},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5427132248878479},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.5157302021980286},{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.5018875598907471},{"id":"https://openalex.org/C57493831","wikidata":"https://www.wikidata.org/wiki/Q3134666","display_name":"Projection (relational algebra)","level":2,"score":0.493417888879776},{"id":"https://openalex.org/C22354355","wikidata":"https://www.wikidata.org/wiki/Q422009","display_name":"Partial least squares regression","level":2,"score":0.47578537464141846},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4636598229408264},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4544012248516083},{"id":"https://openalex.org/C51167844","wikidata":"https://www.wikidata.org/wiki/Q4422623","display_name":"Latent variable","level":2,"score":0.44206202030181885},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4237537384033203},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4137457013130188},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3974420130252838},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2694273293018341},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2539188265800476},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.08398622274398804},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","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/C2777571299","wikidata":"https://www.wikidata.org/wiki/Q3680646","display_name":"Grinding","level":2,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000074011","descriptor_name":"Peptide Transporter 1","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074011","descriptor_name":"Peptide Transporter 1","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074011","descriptor_name":"Peptide Transporter 1","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000658","descriptor_name":"Amoxicillin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000658","descriptor_name":"Amoxicillin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000658","descriptor_name":"Amoxicillin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"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":"D014633","descriptor_name":"Valine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014633","descriptor_name":"Valine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014633","descriptor_name":"Valine","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","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},{"descriptor_ui":"D027981","descriptor_name":"Symporters","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027981","descriptor_name":"Symporters","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027981","descriptor_name":"Symporters","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027981","descriptor_name":"Symporters","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D027981","descriptor_name":"Symporters","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D027981","descriptor_name":"Symporters","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci700346y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700346y","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:18092768","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18092768","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:pure.atira.dk:openaire_cris_publications/25c500d0-dbdf-11dc-bee9-02004c4f4f50","is_oa":false,"landing_page_url":"https://researchprofiles.ku.dk/da/publications/25c500d0-dbdf-11dc-bee9-02004c4f4f50","pdf_url":null,"source":{"id":"https://openalex.org/S4306401983","display_name":"Research at the University of Copenhagen (University of Copenhagen)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I124055696","host_organization_name":"University of Copenhagen","host_organization_lineage":["https://openalex.org/I124055696"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Larsen , S B , J\u00f8rgensen , F S & Olsen , L 2008 , ' QSAR models for the human H + /peptide symporter, hPEPT1: Affinity prediction using alignment-independent descriptors ' , Journal of Chemical Information and Modeling , vol. 48 , no. 1 , pp. 233-241 . https://doi.org/10.1021/ci700346y","raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321026","display_name":"Ministry of Earth Sciences","ror":"https://ror.org/013cf5k59"},{"id":"https://openalex.org/F4320322724","display_name":"Ministry of Education, India","ror":"https://ror.org/048xjjh50"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W1577625914","https://openalex.org/W1971133359","https://openalex.org/W1978139306","https://openalex.org/W1978211222","https://openalex.org/W1983878349","https://openalex.org/W1992229282","https://openalex.org/W1994471989","https://openalex.org/W1995238258","https://openalex.org/W2004475083","https://openalex.org/W2004509153","https://openalex.org/W2007149980","https://openalex.org/W2009605980","https://openalex.org/W2011785226","https://openalex.org/W2023791602","https://openalex.org/W2026610312","https://openalex.org/W2032658080","https://openalex.org/W2034387473","https://openalex.org/W2045199665","https://openalex.org/W2049507401","https://openalex.org/W2051582536","https://openalex.org/W2056593372","https://openalex.org/W2063060349","https://openalex.org/W2065457701","https://openalex.org/W2067642251","https://openalex.org/W2074681440","https://openalex.org/W2087661061","https://openalex.org/W2091758060","https://openalex.org/W2098422008","https://openalex.org/W2149840474","https://openalex.org/W2999197824"],"related_works":["https://openalex.org/W2033669961","https://openalex.org/W2137225583","https://openalex.org/W2552368679","https://openalex.org/W2145045309","https://openalex.org/W1983510392","https://openalex.org/W2083497194","https://openalex.org/W2080075000","https://openalex.org/W2067050868","https://openalex.org/W2055461258","https://openalex.org/W3207991896"],"abstract_inverted_index":{"A":[0],"data":[1],"set":[2,54],"comprising":[3],"the":[4,15,63,73,80],"major":[5],"known":[6],"chemical":[7],"classes":[8],"of":[9,55,65,72,107],"hPEPT1":[10,85],"ligands":[11],"was":[12,48],"compiled":[13],"from":[14],"literature.":[16],"For":[17],"these":[18],"compounds,":[19],"alignment-independent":[20],"descriptors":[21],"(VolSurf,":[22],"GRIND/Almond,":[23],"and":[24,44,59,109],"MOE)":[25],"were":[26],"computed.":[27],"Using":[28],"hierarchical":[29],"partial":[30],"least-squares":[31],"projection":[32],"to":[33,78,91,99,104],"latent":[34],"structures":[35],"(H-PLS),":[36],"a":[37,53,92],"one-component":[38],"model":[39,51,74,96],"with":[40,87],"r2":[41],"=":[42,46],"0.77":[43],"q2":[45],"0.75":[47],"obtained.":[49],"The":[50,95],"satisfied":[52],"rigorous":[56],"validation":[57],"criteria":[58],"performed":[60],"well":[61],"in":[62,83],"prediction":[64],"an":[66],"external":[67],"test":[68],"set.":[69],"Mechanistic":[70],"interpretation":[71],"reveals":[75],"polarity":[76],"properties":[77],"be":[79],"dominant":[81],"factors":[82],"determining":[84],"affinity,":[86],"hydrophobic":[88],"interactions":[89],"contributing":[90],"lesser":[93],"extent.":[94],"is":[97,113],"superior":[98],"previously":[100],"reported":[101],"models":[102],"due":[103],"its":[105],"combination":[106],"quality":[108],"speed.":[110],"Accordingly,":[111],"it":[112],"suitable":[114],"for":[115],"ligand-based":[116],"virtual":[117],"screening,":[118],"such":[119],"as":[120],"QSAR-based":[121],"database":[122],"mining.":[123]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":2}],"updated_date":"2026-03-17T09:09:15.849793","created_date":"2016-06-24T00:00:00"}