{"id":"https://openalex.org/W1973599941","doi":"https://doi.org/10.1021/ci049752t","title":"Kohonen Network Study of Aromatic Compounds Based on Electronic and Nonelectronic Structure Descriptors","display_name":"Kohonen Network Study of Aromatic Compounds Based on Electronic and Nonelectronic Structure Descriptors","publication_year":2005,"publication_date":"2005-01-22","ids":{"openalex":"https://openalex.org/W1973599941","doi":"https://doi.org/10.1021/ci049752t","mag":"1973599941","pmid":"https://pubmed.ncbi.nlm.nih.gov/15807487"},"language":"en","primary_location":{"id":"doi:10.1021/ci049752t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049752t","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/A5088189844","display_name":"Jaros\u0142aw J. Panek","orcid":"https://orcid.org/0000-0002-2952-9739"},"institutions":[{"id":"https://openalex.org/I219388962","display_name":"University of Wroc\u0142aw","ror":"https://ror.org/00yae6e25","country_code":"PL","type":"education","lineage":["https://openalex.org/I219388962"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["PL","SI"],"is_corresponding":false,"raw_author_name":"Jaros\u0142aw J. Panek","raw_affiliation_strings":["Faculty of Chemistry, University of Wroc\u0142aw, 14 F. Joliot-Curie, 50-383 Wroc\u0142aw, Poland, and National Institute of Chemistry, 19 Hajdrihova, 1001 Ljubljana, P.O. Box 3430, Slovenia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, University of Wroc\u0142aw, 14 F. Joliot-Curie, 50-383 Wroc\u0142aw, Poland, and National Institute of Chemistry, 19 Hajdrihova, 1001 Ljubljana, P.O. Box 3430, Slovenia","institution_ids":["https://openalex.org/I219388962","https://openalex.org/I4210152560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059871664","display_name":"Aneta Jezierska","orcid":"https://orcid.org/0000-0001-6601-9124"},"institutions":[{"id":"https://openalex.org/I219388962","display_name":"University of Wroc\u0142aw","ror":"https://ror.org/00yae6e25","country_code":"PL","type":"education","lineage":["https://openalex.org/I219388962"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["PL","SI"],"is_corresponding":false,"raw_author_name":"Aneta Jezierska","raw_affiliation_strings":["Faculty of Chemistry, University of Wroc\u0142aw, 14 F. Joliot-Curie, 50-383 Wroc\u0142aw, Poland, and National Institute of Chemistry, 19 Hajdrihova, 1001 Ljubljana, P.O. Box 3430, Slovenia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, University of Wroc\u0142aw, 14 F. Joliot-Curie, 50-383 Wroc\u0142aw, Poland, and National Institute of Chemistry, 19 Hajdrihova, 1001 Ljubljana, P.O. Box 3430, Slovenia","institution_ids":["https://openalex.org/I219388962","https://openalex.org/I4210152560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021105900","display_name":"Marjan Vra\u010dko","orcid":"https://orcid.org/0000-0002-3395-2687"},"institutions":[{"id":"https://openalex.org/I219388962","display_name":"University of Wroc\u0142aw","ror":"https://ror.org/00yae6e25","country_code":"PL","type":"education","lineage":["https://openalex.org/I219388962"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["PL","SI"],"is_corresponding":false,"raw_author_name":"Marjan Vra\u010dko","raw_affiliation_strings":["Faculty of Chemistry, University of Wroc\u0142aw, 14 F. Joliot-Curie, 50-383 Wroc\u0142aw, Poland, and National Institute of Chemistry, 19 Hajdrihova, 1001 Ljubljana, P.O. Box 3430, Slovenia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, University of Wroc\u0142aw, 14 F. Joliot-Curie, 50-383 Wroc\u0142aw, Poland, and National Institute of Chemistry, 19 Hajdrihova, 1001 Ljubljana, P.O. Box 3430, Slovenia","institution_ids":["https://openalex.org/I219388962","https://openalex.org/I4210152560"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.6628,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.83444971,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"45","issue":"2","first_page":"264","last_page":"272"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"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":0.9990000128746033,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T12327","display_name":"Various Chemistry Research Topics","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/self-organizing-map","display_name":"Self-organizing map","score":0.6485265493392944},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5801288485527039},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.5283668041229248},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5278769731521606},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4921502470970154},{"id":"https://openalex.org/keywords/homo/lumo","display_name":"HOMO/LUMO","score":0.4755905866622925},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.4655253291130066},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.43755054473876953},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.42510685324668884},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.37510427832603455},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.3115004897117615},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.24776199460029602},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.20644137263298035},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20066717267036438},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.17631784081459045},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11166524887084961}],"concepts":[{"id":"https://openalex.org/C111168008","wikidata":"https://www.wikidata.org/wiki/Q1136838","display_name":"Self-organizing map","level":3,"score":0.6485265493392944},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5801288485527039},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.5283668041229248},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5278769731521606},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4921502470970154},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.4755905866622925},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.4655253291130066},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.43755054473876953},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.42510685324668884},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.37510427832603455},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.3115004897117615},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.24776199460029602},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.20644137263298035},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20066717267036438},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.17631784081459045},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11166524887084961},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci049752t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049752t","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:15807487","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15807487","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":"Clean water and sanitation","score":0.6899999976158142,"id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W65738273","https://openalex.org/W1579198272","https://openalex.org/W1596134330","https://openalex.org/W1968605816","https://openalex.org/W1979761648","https://openalex.org/W1988346041","https://openalex.org/W1990726783","https://openalex.org/W1991615245","https://openalex.org/W1991619291","https://openalex.org/W1998228029","https://openalex.org/W2018440233","https://openalex.org/W2030976617","https://openalex.org/W2031082832","https://openalex.org/W2038583777","https://openalex.org/W2049996223","https://openalex.org/W2062338388","https://openalex.org/W2092532828","https://openalex.org/W2106155910","https://openalex.org/W2117894566","https://openalex.org/W2152629484","https://openalex.org/W2766040292","https://openalex.org/W2970991495","https://openalex.org/W4388166534","https://openalex.org/W6819791599"],"related_works":["https://openalex.org/W1518515965","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W1978931025","https://openalex.org/W3149724803","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W4379468083","https://openalex.org/W2155827364"],"abstract_inverted_index":{"Atoms":[0],"in":[1,39],"Molecules":[2],"(AIM)":[3],"and":[4,29,42,66,69,103,130],"Electron":[5,63],"Localization":[6],"Function":[7,49],"(ELF)":[8],"methodologies":[9],"were":[10,74],"applied":[11],"to":[12,86],"describe":[13],"the":[14,40,79,82,90,93],"electronic":[15],"structure":[16],"of":[17,59,81,92,109,116],"88":[18],"aromatic":[19],"compounds.":[20],"The":[21,106],"analyzed":[22,83],"database":[23],"contains":[24],"molecules":[25,94],"substituted":[26],"by":[27],"nucleophilic":[28],"electrophilic":[30],"groups":[31],"which":[32],"are":[33],"responsible":[34],"for":[35,44],"electron":[36],"density":[37],"distribution":[38],"molecule":[41],"further":[43],"its":[45],"reactivity.":[46],"Radial":[47],"Distribution":[48],"(RDF),":[50],"Weighted":[51],"Holistic":[52],"Invariant":[53],"Molecular":[54],"(WHIM),":[55],"Three-Dimensional":[56],"Molecule":[57],"Representation":[58],"Structures":[60],"based":[61],"on":[62],"Diffraction":[64],"(3D-MoRSE)":[65],"Geometry,":[67],"Topology":[68],"Atom-Weights":[70],"Assembly":[71],"(GETAWAY)":[72],"descriptors":[73],"taken":[75],"into":[76],"account":[77],"describing":[78],"structures":[80],"molecules.":[84],"According":[85],"generated":[87],"descriptor":[88,110],"space":[89,111],"classification":[91],"has":[95],"been":[96],"subsequently":[97],"performed":[98],"using":[99,122],"unsupervised":[100],"learning":[101,115],"strategy":[102],"Kohonen":[104],"network.":[105],"final":[107],"step":[108],"testing":[112],"was":[113],"supervised":[114],"Counter-Propagation":[117],"Artificial":[118],"Neural":[119],"Network":[120],"(CPANN)":[121],"n-octanol/water":[123],"partition":[124],"coefficient":[125],"(logP),":[126],"dipole":[127],"moment":[128],"(DM)":[129],"molecular":[131],"refractivity":[132],"(MR)":[133],"as":[134],"target":[135],"values.":[136]},"counts_by_year":[{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}