{"id":"https://openalex.org/W4401636363","doi":"https://doi.org/10.1186/s13321-024-00894-1","title":"Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow","display_name":"Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow","publication_year":2024,"publication_date":"2024-08-16","ids":{"openalex":"https://openalex.org/W4401636363","doi":"https://doi.org/10.1186/s13321-024-00894-1","pmid":"https://pubmed.ncbi.nlm.nih.gov/39152469"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-024-00894-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00894-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00894-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00894-1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5068314406","display_name":"Jos\u00e9 Te\u00f3filo Moreira\u2010Filho","orcid":"https://orcid.org/0000-0002-0777-280X"},"institutions":[{"id":"https://openalex.org/I4210095140","display_name":"National Institute of Environmental Health Sciences","ror":"https://ror.org/00j4k1h63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210095140"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jos\u00e9 T. Moreira-Filho","raw_affiliation_strings":["National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA. teofilo.moreirafilho@nih.gov","National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA. teofilo.moreirafilho@nih.gov","institution_ids":["https://openalex.org/I4210095140"]},{"raw_affiliation_string":"National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA","institution_ids":["https://openalex.org/I4210095140"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5106561992","display_name":"Dhruv Ranganath","orcid":null},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dhruv Ranganath","raw_affiliation_strings":["University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, USA","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082051013","display_name":"Mike Conway","orcid":"https://orcid.org/0000-0002-3209-8108"},"institutions":[{"id":"https://openalex.org/I4210095140","display_name":"National Institute of Environmental Health Sciences","ror":"https://ror.org/00j4k1h63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210095140"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mike Conway","raw_affiliation_strings":["National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA","institution_ids":["https://openalex.org/I4210095140"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084726442","display_name":"Charles Schmitt","orcid":"https://orcid.org/0000-0002-3148-2263"},"institutions":[{"id":"https://openalex.org/I4210095140","display_name":"National Institute of Environmental Health Sciences","ror":"https://ror.org/00j4k1h63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210095140"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Charles Schmitt","raw_affiliation_strings":["Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA","institution_ids":["https://openalex.org/I4210095140"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084541486","display_name":"Nicole Kleinstreuer","orcid":"https://orcid.org/0000-0002-7914-3682"},"institutions":[{"id":"https://openalex.org/I4210095140","display_name":"National Institute of Environmental Health Sciences","ror":"https://ror.org/00j4k1h63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210095140"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nicole Kleinstreuer","raw_affiliation_strings":["National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA","institution_ids":["https://openalex.org/I4210095140"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072822177","display_name":"Kamel Mansouri","orcid":"https://orcid.org/0000-0002-6426-8036"},"institutions":[{"id":"https://openalex.org/I4210095140","display_name":"National Institute of Environmental Health Sciences","ror":"https://ror.org/00j4k1h63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210095140"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kamel Mansouri","raw_affiliation_strings":["National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA. kamel.mansouri@nih.gov","National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA. kamel.mansouri@nih.gov","institution_ids":["https://openalex.org/I4210095140"]},{"raw_affiliation_string":"National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Division of Translational Toxicology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA","institution_ids":["https://openalex.org/I4210095140"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5068314406"],"corresponding_institution_ids":["https://openalex.org/I4210095140"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":6.8503,"has_fulltext":true,"cited_by_count":20,"citation_normalized_percentile":{"value":0.9743975,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"16","issue":"1","first_page":"101","last_page":"101"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9952999949455261,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9890999794006348,"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/workflow","display_name":"Workflow","score":0.8718942999839783},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.8700950145721436},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.8484428524971008},{"id":"https://openalex.org/keywords/visualization","display_name":"Visualization","score":0.5388581156730652},{"id":"https://openalex.org/keywords/graphical-user-interface","display_name":"Graphical user interface","score":0.509491503238678},{"id":"https://openalex.org/keywords/analytics","display_name":"Analytics","score":0.4721897840499878},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.46210891008377075},{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.4394111633300781},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4021029770374298},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.39215725660324097},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.26362401247024536},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.18372374773025513},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.142787903547287}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.8718942999839783},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.8700950145721436},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8484428524971008},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.5388581156730652},{"id":"https://openalex.org/C37789001","wikidata":"https://www.wikidata.org/wiki/Q782543","display_name":"Graphical user interface","level":2,"score":0.509491503238678},{"id":"https://openalex.org/C79158427","wikidata":"https://www.wikidata.org/wiki/Q485396","display_name":"Analytics","level":2,"score":0.4721897840499878},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.46210891008377075},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.4394111633300781},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4021029770374298},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.39215725660324097},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.26362401247024536},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.18372374773025513},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.142787903547287},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.0},{"id":"https://openalex.org/C157915830","wikidata":"https://www.wikidata.org/wiki/Q2928001","display_name":"Bubble","level":2,"score":0.0},{"id":"https://openalex.org/C129307140","wikidata":"https://www.wikidata.org/wiki/Q6795880","display_name":"Maximum bubble pressure method","level":3,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-024-00894-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00894-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00894-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:39152469","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39152469","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11330086","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11330086","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11330086/pdf/13321_2024_Article_894.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:4e06f021754148c3877a42c8c5c607f5","is_oa":false,"landing_page_url":"https://doaj.org/article/4e06f021754148c3877a42c8c5c607f5","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-27 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-024-00894-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00894-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00894-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/4","display_name":"Quality Education","score":0.5699999928474426}],"awards":[{"id":"https://openalex.org/G640687751","display_name":null,"funder_award_id":"ES103376-02","funder_id":"https://openalex.org/F4320337361","funder_display_name":"National Institute of Environmental Health Sciences"}],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337361","display_name":"National Institute of Environmental Health Sciences","ror":"https://ror.org/00j4k1h63"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4401636363.pdf","grobid_xml":"https://content.openalex.org/works/W4401636363.grobid-xml"},"referenced_works_count":131,"referenced_works":["https://openalex.org/W151377110","https://openalex.org/W1493454437","https://openalex.org/W1545231783","https://openalex.org/W1584935767","https://openalex.org/W1659842140","https://openalex.org/W1680797894","https://openalex.org/W1736631890","https://openalex.org/W1835740130","https://openalex.org/W1955852547","https://openalex.org/W1979900513","https://openalex.org/W1987971958","https://openalex.org/W1998871699","https://openalex.org/W1999985301","https://openalex.org/W2000246385","https://openalex.org/W2002909574","https://openalex.org/W2008985174","https://openalex.org/W2011191813","https://openalex.org/W2011301426","https://openalex.org/W2024060531","https://openalex.org/W2025580327","https://openalex.org/W2029079541","https://openalex.org/W2031250359","https://openalex.org/W2039181872","https://openalex.org/W2039749139","https://openalex.org/W2043767998","https://openalex.org/W2055246239","https://openalex.org/W2061025330","https://openalex.org/W2066845873","https://openalex.org/W2068141066","https://openalex.org/W2069203035","https://openalex.org/W2083620785","https://openalex.org/W2119821739","https://openalex.org/W2122111042","https://openalex.org/W2127218421","https://openalex.org/W2130343586","https://openalex.org/W2141058555","https://openalex.org/W2143426320","https://openalex.org/W2150593711","https://openalex.org/W2159887157","https://openalex.org/W2177658341","https://openalex.org/W2180566385","https://openalex.org/W2319741579","https://openalex.org/W2410249852","https://openalex.org/W2467309505","https://openalex.org/W2534699084","https://openalex.org/W2601243251","https://openalex.org/W2602795292","https://openalex.org/W2615180420","https://openalex.org/W2763148304","https://openalex.org/W2767891136","https://openalex.org/W2791355014","https://openalex.org/W2810711993","https://openalex.org/W2887683950","https://openalex.org/W2889326414","https://openalex.org/W2889555425","https://openalex.org/W2897493330","https://openalex.org/W2899385878","https://openalex.org/W2900090807","https://openalex.org/W2903593834","https://openalex.org/W2907493077","https://openalex.org/W2920995682","https://openalex.org/W2922283117","https://openalex.org/W2934653257","https://openalex.org/W2937307539","https://openalex.org/W2949595770","https://openalex.org/W2949676527","https://openalex.org/W2955167367","https://openalex.org/W2962222595","https://openalex.org/W2972497960","https://openalex.org/W2976332861","https://openalex.org/W2999615587","https://openalex.org/W3008588639","https://openalex.org/W3009935434","https://openalex.org/W3017113448","https://openalex.org/W3017830600","https://openalex.org/W3023540311","https://openalex.org/W3034006655","https://openalex.org/W3035965352","https://openalex.org/W3040394052","https://openalex.org/W3043400970","https://openalex.org/W3080491161","https://openalex.org/W3087181314","https://openalex.org/W3087318293","https://openalex.org/W3091756921","https://openalex.org/W3093891276","https://openalex.org/W3097145107","https://openalex.org/W3099878876","https://openalex.org/W3150635270","https://openalex.org/W3164712058","https://openalex.org/W3172491123","https://openalex.org/W3183769250","https://openalex.org/W3183807820","https://openalex.org/W3187366930","https://openalex.org/W3194368700","https://openalex.org/W3200741746","https://openalex.org/W3202726775","https://openalex.org/W3213982912","https://openalex.org/W4200071670","https://openalex.org/W4213151958","https://openalex.org/W4213208242","https://openalex.org/W4213440159","https://openalex.org/W4214726584","https://openalex.org/W4223920159","https://openalex.org/W4223988818","https://openalex.org/W4225252134","https://openalex.org/W4226086528","https://openalex.org/W4229369204","https://openalex.org/W4229528823","https://openalex.org/W4235145261","https://openalex.org/W4237762010","https://openalex.org/W4239824389","https://openalex.org/W4243072198","https://openalex.org/W4280636794","https://openalex.org/W4281640338","https://openalex.org/W4283796972","https://openalex.org/W4284882483","https://openalex.org/W4290927981","https://openalex.org/W4295797291","https://openalex.org/W4300576158","https://openalex.org/W4306693790","https://openalex.org/W4309099316","https://openalex.org/W4321254242","https://openalex.org/W4323565291","https://openalex.org/W4327808470","https://openalex.org/W4366149823","https://openalex.org/W4367049415","https://openalex.org/W4382930398","https://openalex.org/W4384663992","https://openalex.org/W4385489606","https://openalex.org/W4391962651","https://openalex.org/W4401361210"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W3165034028","https://openalex.org/W1570419641","https://openalex.org/W4293771607","https://openalex.org/W2296499206","https://openalex.org/W132037564","https://openalex.org/W2391481219","https://openalex.org/W2019038080"],"abstract_inverted_index":{"With":[0],"the":[1,17,66,143,153,167,195,232,284,292,295,300],"increased":[2],"availability":[3],"of":[4,23,68,104,130,197,294,299],"chemical":[5,32,58,80,126,144,217,267,288],"data":[6,90],"in":[7,84,165,189,220],"public":[8],"databases,":[9],"innovative":[10,275],"techniques":[11],"and":[12,21,117,119,128,146,172,184,208,254,260,278,297],"algorithms":[13,257],"have":[14,272],"emerged":[15],"for":[16,57,136,142,234,287],"analysis,":[18],"exploration,":[19],"visualization,":[20],"extraction":[22],"information":[24],"from":[25],"these":[26,74,156],"data.":[27],"One":[28],"such":[29,106,244],"technique":[30],"is":[31],"grouping,":[33],"where":[34],"chemicals":[35],"with":[36,262],"common":[37],"characteristics":[38],"are":[39],"categorized":[40],"into":[41],"distinct":[42],"groups":[43],"based":[44],"on":[45],"physicochemical":[46],"properties,":[47],"use,":[48],"biological":[49],"activity,":[50],"or":[51,65],"a":[52,78,86,102,177,190,201,214,226],"combination.":[53],"However,":[54],"existing":[55],"tools":[56,135],"grouping":[59,81,127,218,268],"often":[60],"require":[61],"specialized":[62],"programming":[63,236],"skills":[64],"use":[67],"commercial":[69],"software":[70],"packages.":[71],"To":[72],"address":[73],"challenges,":[75],"we":[76,133,271],"developed":[77],"user-friendly":[79,227],"workflow":[82,94,159,199,219,239],"implemented":[83,134],"KNIME,":[85,221],"free,":[87],"open-source,":[88],"low/no-code,":[89],"analytics":[91],"platform.":[92],"The":[93,158],"serves":[95],"as":[96,107,176,245],"an":[97,205,274],"all-encompassing":[98],"tool,":[99],"expertly":[100],"incorporating":[101],"range":[103],"processes":[105],"molecular":[108,140,247],"descriptor":[109,248],"calculation,":[110,249],"feature":[111,250],"selection,":[112,251],"dimensionality":[113,252],"reduction,":[114,253],"hyperparameter":[115,263],"search,":[116],"supervised":[118,259],"unsupervised":[120],"machine":[121,255],"learning":[122,256],"methods,":[123],"enabling":[124],"effective":[125],"visualization":[129],"results.":[131,301],"Furthermore,":[132],"interpretation,":[137],"identifying":[138],"key":[139],"descriptors":[141],"groups,":[145],"using":[147,204],"natural":[148,279],"language":[149,280],"summaries":[150,281],"to":[151,162,186,265,282],"clarify":[152],"rationale":[154],"behind":[155],"groupings.":[157],"was":[160],"designed":[161],"run":[163],"seamlessly":[164],"both":[166],"KNIME":[168,173],"local":[169],"desktop":[170],"version":[171],"Server":[174],"WebPortal":[175],"web":[178],"application.":[179],"It":[180],"incorporates":[181],"interactive":[182],"interfaces":[183],"guides":[185],"assist":[187],"users":[188],"step-by-step":[191],"manner.":[192],"We":[193],"demonstrate":[194],"utility":[196],"this":[198],"through":[200],"case":[202],"study":[203],"eye":[206],"irritation":[207],"corrosion":[209],"dataset.Scientific":[210],"contributionsThis":[211],"work":[212],"presents":[213],"novel,":[215],"comprehensive":[216],"enhancing":[222],"accessibility":[223],"by":[224],"integrating":[225],"graphical":[228],"interface":[229],"that":[230],"eliminates":[231],"need":[233],"extensive":[235],"skills.":[237],"This":[238],"uniquely":[240],"combines":[241],"several":[242],"features":[243],"automated":[246],"(both":[258],"unsupervised),":[261],"optimization":[264],"refine":[266],"accuracy.":[269],"Moreover,":[270],"introduced":[273],"interpretative":[276],"step":[277],"elucidate":[283],"underlying":[285],"reasons":[286],"groupings,":[289],"significantly":[290],"advancing":[291],"usability":[293],"tool":[296],"interpretability":[298]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":2}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-10-10T00:00:00"}
