{"id":"https://openalex.org/W1982681236","doi":"https://doi.org/10.1021/ci0500839","title":"Supervised Self-Organizing Maps in Drug Discovery. 1. Robust Behavior with Overdetermined Data Sets","display_name":"Supervised Self-Organizing Maps in Drug Discovery. 1. Robust Behavior with Overdetermined Data Sets","publication_year":2005,"publication_date":"2005-10-04","ids":{"openalex":"https://openalex.org/W1982681236","doi":"https://doi.org/10.1021/ci0500839","mag":"1982681236","pmid":"https://pubmed.ncbi.nlm.nih.gov/16309281"},"language":"en","primary_location":{"id":"doi:10.1021/ci0500839","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0500839","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/A5034713842","display_name":"Yun-De Xiao","orcid":null},"institutions":[{"id":"https://openalex.org/I169521973","display_name":"University of New Mexico","ror":"https://ror.org/05fs6jp91","country_code":"US","type":"education","lineage":["https://openalex.org/I169521973"]},{"id":"https://openalex.org/I4210104154","display_name":"Virginia Tech - Wake Forest University School of Biomedical Engineering & Sciences","ror":"https://ror.org/01q1y4t48","country_code":"US","type":"education","lineage":["https://openalex.org/I4210104154","https://openalex.org/I47251452","https://openalex.org/I859038795"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yun-De Xiao","raw_affiliation_strings":["Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022","institution_ids":["https://openalex.org/I169521973","https://openalex.org/I4210104154"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014647140","display_name":"Aaron Clauset","orcid":"https://orcid.org/0000-0002-3529-8746"},"institutions":[{"id":"https://openalex.org/I169521973","display_name":"University of New Mexico","ror":"https://ror.org/05fs6jp91","country_code":"US","type":"education","lineage":["https://openalex.org/I169521973"]},{"id":"https://openalex.org/I4210104154","display_name":"Virginia Tech - Wake Forest University School of Biomedical Engineering & Sciences","ror":"https://ror.org/01q1y4t48","country_code":"US","type":"education","lineage":["https://openalex.org/I4210104154","https://openalex.org/I47251452","https://openalex.org/I859038795"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Aaron Clauset","raw_affiliation_strings":["Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022","institution_ids":["https://openalex.org/I169521973","https://openalex.org/I4210104154"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028313157","display_name":"Rebecca Harris","orcid":null},"institutions":[{"id":"https://openalex.org/I169521973","display_name":"University of New Mexico","ror":"https://ror.org/05fs6jp91","country_code":"US","type":"education","lineage":["https://openalex.org/I169521973"]},{"id":"https://openalex.org/I4210104154","display_name":"Virginia Tech - Wake Forest University School of Biomedical Engineering & Sciences","ror":"https://ror.org/01q1y4t48","country_code":"US","type":"education","lineage":["https://openalex.org/I4210104154","https://openalex.org/I47251452","https://openalex.org/I859038795"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rebecca Harris","raw_affiliation_strings":["Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022","institution_ids":["https://openalex.org/I169521973","https://openalex.org/I4210104154"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032387432","display_name":"Ersin Bayram","orcid":"https://orcid.org/0000-0002-9984-307X"},"institutions":[{"id":"https://openalex.org/I169521973","display_name":"University of New Mexico","ror":"https://ror.org/05fs6jp91","country_code":"US","type":"education","lineage":["https://openalex.org/I169521973"]},{"id":"https://openalex.org/I4210104154","display_name":"Virginia Tech - Wake Forest University School of Biomedical Engineering & Sciences","ror":"https://ror.org/01q1y4t48","country_code":"US","type":"education","lineage":["https://openalex.org/I4210104154","https://openalex.org/I47251452","https://openalex.org/I859038795"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ersin Bayram","raw_affiliation_strings":["Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022","institution_ids":["https://openalex.org/I169521973","https://openalex.org/I4210104154"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108451453","display_name":"Peter Santago","orcid":null},"institutions":[{"id":"https://openalex.org/I169521973","display_name":"University of New Mexico","ror":"https://ror.org/05fs6jp91","country_code":"US","type":"education","lineage":["https://openalex.org/I169521973"]},{"id":"https://openalex.org/I4210104154","display_name":"Virginia Tech - Wake Forest University School of Biomedical Engineering & Sciences","ror":"https://ror.org/01q1y4t48","country_code":"US","type":"education","lineage":["https://openalex.org/I4210104154","https://openalex.org/I47251452","https://openalex.org/I859038795"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peter Santago","raw_affiliation_strings":["Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022","institution_ids":["https://openalex.org/I169521973","https://openalex.org/I4210104154"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102123251","display_name":"Jeffrey D. Schmitt","orcid":null},"institutions":[{"id":"https://openalex.org/I169521973","display_name":"University of New Mexico","ror":"https://ror.org/05fs6jp91","country_code":"US","type":"education","lineage":["https://openalex.org/I169521973"]},{"id":"https://openalex.org/I4210104154","display_name":"Virginia Tech - Wake Forest University School of Biomedical Engineering & Sciences","ror":"https://ror.org/01q1y4t48","country_code":"US","type":"education","lineage":["https://openalex.org/I4210104154","https://openalex.org/I47251452","https://openalex.org/I859038795"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jeffrey D. Schmitt","raw_affiliation_strings":["Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Design Group, Targacept Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101-4165, Department of Computer Science, University of New Mexico, Albuquerque, New Mexico 87131, and Virginia Tech - Wake Forest University School of Biomedical Engineering and Sciences, Medical Center Boulevard, Winston-Salem, North Carolina 27157-1022","institution_ids":["https://openalex.org/I169521973","https://openalex.org/I4210104154"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5102123251"],"corresponding_institution_ids":["https://openalex.org/I169521973","https://openalex.org/I4210104154"],"apc_list":null,"apc_paid":null,"fwci":2.699,"has_fulltext":false,"cited_by_count":45,"citation_normalized_percentile":{"value":0.89885157,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"45","issue":"6","first_page":"1749","last_page":"1758"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9980000257492065,"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":0.9980000257492065,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9573000073432922,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T14351","display_name":"Statistical and Computational Modeling","score":0.9412999749183655,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/overdetermined-system","display_name":"Overdetermined system","score":0.8075731992721558},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5821335911750793},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5321430563926697},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4527112543582916},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.43878331780433655},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3820720911026001},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.27564775943756104},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1618778109550476},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14161521196365356}],"concepts":[{"id":"https://openalex.org/C81901731","wikidata":"https://www.wikidata.org/wiki/Q331348","display_name":"Overdetermined system","level":2,"score":0.8075731992721558},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5821335911750793},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5321430563926697},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4527112543582916},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.43878331780433655},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3820720911026001},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.27564775943756104},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1618778109550476},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14161521196365356},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003627","descriptor_name":"Data Interpretation, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003627","descriptor_name":"Data Interpretation, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003627","descriptor_name":"Data Interpretation, Statistical","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010600","descriptor_name":"Pharmacology","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D010600","descriptor_name":"Pharmacology","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D010600","descriptor_name":"Pharmacology","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D011237","descriptor_name":"Predictive Value of Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011237","descriptor_name":"Predictive Value of Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011237","descriptor_name":"Predictive Value of Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":2,"locations":[{"id":"doi:10.1021/ci0500839","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0500839","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:16309281","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16309281","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":[{"display_name":"Good health and well-being","score":0.7300000190734863,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320332557","display_name":"Loyola University Chicago Stritch School of Medicine","ror":"https://ror.org/04b6x2g63"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1004420599","https://openalex.org/W1579845021","https://openalex.org/W2015870870","https://openalex.org/W2027237537","https://openalex.org/W2034562813","https://openalex.org/W2041669321","https://openalex.org/W2052008210","https://openalex.org/W2089962851","https://openalex.org/W2108498575","https://openalex.org/W2118587067","https://openalex.org/W2122111042","https://openalex.org/W2127644822","https://openalex.org/W4237171445","https://openalex.org/W4245176872"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W3046775127","https://openalex.org/W3107602296","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":{"The":[0,20,116,135,166],"utility":[1],"of":[2,27,35,76,144,154,162,168],"the":[3,56,84,99,113,152,169,185,190,196,202,205],"supervised":[4,57],"Kohonen":[5],"self-organizing":[6,21],"map":[7,22],"was":[8,122],"assessed":[9,178],"and":[10,39,68,103,146,199],"compared":[11],"to":[12,52,62,66,91,110,125,150,156,173,210],"several":[13],"statistical":[14],"methods":[15,32],"used":[16,149],"in":[17,179],"QSAR":[18,223],"analysis.":[19],"(SOM)":[23],"describes":[24],"a":[25,127,131,160],"family":[26],"nonlinear,":[28],"topology":[29],"preserving":[30],"mapping":[31],"with":[33,46,83,130,184],"attributes":[34],"both":[36],"vector":[37],"quantization":[38],"clustering":[40,187],"that":[41,214],"provides":[42],"visualization":[43],"options":[44],"unavailable":[45],"other":[47],"nonlinear":[48],"methods.":[49,224],"In":[50],"contrast":[51],"most":[53],"chemometric":[54],"methods,":[55],"SOM":[58],"(sSOM)":[59],"is":[60,148,177,193,208],"shown":[61],"be":[63],"relatively":[64],"insensitive":[65],"noise":[67],"feature":[69],"redundancy.":[70],"Additionally,":[71],"sSOMs":[72,155,215],"can":[73],"make":[74],"use":[75],"descriptors":[77],"having":[78],"only":[79],"nominal":[80],"linear":[81,97,222],"correlation":[82],"target":[85],"property.":[86],"Results":[87,212],"herein":[88],"are":[89],"contrasted":[90],"partial":[92,105],"least":[93,106],"squares,":[94,107],"stepwise":[95],"multiple":[96],"regression,":[98],"genetic":[100,104],"functional":[101],"algorithm,":[102],"collectively":[108],"referred":[109],"throughout":[111,195],"as":[112,159],"\"standard":[114],"methods\".":[115],"k-nearest":[117],"neighbor":[118],"(kNN)":[119],"classification":[120,133],"method":[121],"also":[123],"performed":[124],"provide":[126,216],"direct":[128],"comparison":[129],"different":[132],"method.":[134],"widely":[136],"studied":[137],"dihydrofolate":[138],"reductase":[139],"(DHFR)":[140],"inhibition":[141],"data":[142],"set":[143],"Hansch":[145],"Silipo":[147],"evaluate":[151],"ability":[153,176],"classify":[157],"unknowns":[158],"function":[161],"increasing":[163],"class":[164],"resolution.":[165],"contribution":[167],"sSOM":[170,203],"neighborhood":[171,191,206],"kernel":[172],"its":[174],"predictive":[175],"two":[180],"experiments:":[181],"(1)":[182],"training":[183,197,201],"k-means":[186],"limit,":[188],"where":[189],"radius":[192,207],"zero":[194],"regimen,":[198],"(2)":[200],"until":[204],"reduced":[209],"zero.":[211],"demonstrate":[213],"more":[217],"accurate":[218],"predictions":[219],"than":[220],"standard":[221]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
