{"id":"https://openalex.org/W4402890327","doi":"https://doi.org/10.3389/fbinf.2024.1441024","title":"QSPRmodeler - An open source application for molecular predictive analytics","display_name":"QSPRmodeler - An open source application for molecular predictive analytics","publication_year":2024,"publication_date":"2024-09-23","ids":{"openalex":"https://openalex.org/W4402890327","doi":"https://doi.org/10.3389/fbinf.2024.1441024","pmid":"https://pubmed.ncbi.nlm.nih.gov/39391332"},"language":"en","primary_location":{"id":"doi:10.3389/fbinf.2024.1441024","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2024.1441024","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2024.1441024/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2024.1441024/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5022251442","display_name":"Rafa\u0142 A. Bachorz","orcid":"https://orcid.org/0000-0002-6940-9432"},"institutions":[{"id":"https://openalex.org/I4210124861","display_name":"Institute for Medical Biology","ror":"https://ror.org/02kstzn75","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210124861","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Rafa\u0142 A. Bachorz","raw_affiliation_strings":["Institute of Medical Biology, Polish Academy of Sciences, \u0141\u00f3d\u017a, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Medical Biology, Polish Academy of Sciences, \u0141\u00f3d\u017a, Poland","institution_ids":["https://openalex.org/I4210124861","https://openalex.org/I99542240"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046613987","display_name":"Damian Nowak","orcid":"https://orcid.org/0000-0003-3739-3306"},"institutions":[{"id":"https://openalex.org/I4210124861","display_name":"Institute for Medical Biology","ror":"https://ror.org/02kstzn75","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210124861","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I59411706","display_name":"Adam Mickiewicz University in Pozna\u0144","ror":"https://ror.org/04g6bbq64","country_code":"PL","type":"education","lineage":["https://openalex.org/I59411706"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Damian Nowak","raw_affiliation_strings":["Department of Quantum Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Pozna\u0144, Poland","Institute of Medical Biology, Polish Academy of Sciences, \u0141\u00f3d\u017a, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Quantum Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Pozna\u0144, Poland","institution_ids":["https://openalex.org/I59411706"]},{"raw_affiliation_string":"Institute of Medical Biology, Polish Academy of Sciences, \u0141\u00f3d\u017a, Poland","institution_ids":["https://openalex.org/I4210124861","https://openalex.org/I99542240"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5060913161","display_name":"Marcin Ratajewski","orcid":"https://orcid.org/0000-0001-5391-5843"},"institutions":[{"id":"https://openalex.org/I4210124861","display_name":"Institute for Medical Biology","ror":"https://ror.org/02kstzn75","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210124861","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Marcin Ratajewski","raw_affiliation_strings":["Institute of Medical Biology, Polish Academy of Sciences, \u0141\u00f3d\u017a, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Medical Biology, Polish Academy of Sciences, \u0141\u00f3d\u017a, Poland","institution_ids":["https://openalex.org/I4210124861","https://openalex.org/I99542240"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5022251442"],"corresponding_institution_ids":["https://openalex.org/I4210124861","https://openalex.org/I99542240"],"apc_list":{"value":1900,"currency":"USD","value_usd":1900},"apc_paid":{"value":1900,"currency":"USD","value_usd":1900},"fwci":0.3439,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.63501336,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"4","issue":null,"first_page":"1441024","last_page":"1441024"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9921000003814697,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.989799976348877,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.7897912263870239},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7732799053192139},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.7355549931526184},{"id":"https://openalex.org/keywords/raw-data","display_name":"Raw data","score":0.5063828229904175},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5057516098022461},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.4959302842617035},{"id":"https://openalex.org/keywords/analytics","display_name":"Analytics","score":0.46219971776008606},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.4465310275554657},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.44314712285995483},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.44251933693885803},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.42452359199523926},{"id":"https://openalex.org/keywords/predictive-analytics","display_name":"Predictive analytics","score":0.4103175699710846},{"id":"https://openalex.org/keywords/software-engineering","display_name":"Software engineering","score":0.3586792051792145},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.2519875168800354},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.21101754903793335},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1259886622428894}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7897912263870239},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7732799053192139},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.7355549931526184},{"id":"https://openalex.org/C132964779","wikidata":"https://www.wikidata.org/wiki/Q2110223","display_name":"Raw data","level":2,"score":0.5063828229904175},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5057516098022461},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.4959302842617035},{"id":"https://openalex.org/C79158427","wikidata":"https://www.wikidata.org/wiki/Q485396","display_name":"Analytics","level":2,"score":0.46219971776008606},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.4465310275554657},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44314712285995483},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.44251933693885803},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.42452359199523926},{"id":"https://openalex.org/C83209312","wikidata":"https://www.wikidata.org/wiki/Q1053367","display_name":"Predictive analytics","level":2,"score":0.4103175699710846},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.3586792051792145},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.2519875168800354},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.21101754903793335},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1259886622428894},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3389/fbinf.2024.1441024","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2024.1441024","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2024.1441024/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:39391332","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39391332","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":"Frontiers in bioinformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11464749","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11464749","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11464749/pdf/fbinf-04-1441024.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":"Front Bioinform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:d272c81d3d54401b9bc2b0b0e30a41ee","is_oa":true,"landing_page_url":"https://doaj.org/article/d272c81d3d54401b9bc2b0b0e30a41ee","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Frontiers in Bioinformatics, Vol 4 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3389/fbinf.2024.1441024","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2024.1441024","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2024.1441024/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4402890327.pdf","grobid_xml":"https://content.openalex.org/works/W4402890327.grobid-xml"},"referenced_works_count":56,"referenced_works":["https://openalex.org/W195150910","https://openalex.org/W1930624869","https://openalex.org/W1965106906","https://openalex.org/W1966141246","https://openalex.org/W1975147762","https://openalex.org/W1986010852","https://openalex.org/W1988037271","https://openalex.org/W1996956937","https://openalex.org/W2016979469","https://openalex.org/W2017398555","https://openalex.org/W2021444563","https://openalex.org/W2021748110","https://openalex.org/W2035288789","https://openalex.org/W2052226480","https://openalex.org/W2052796126","https://openalex.org/W2074681440","https://openalex.org/W2084462922","https://openalex.org/W2084920190","https://openalex.org/W2090428410","https://openalex.org/W2096541451","https://openalex.org/W2098009642","https://openalex.org/W2098524560","https://openalex.org/W2098558556","https://openalex.org/W2101234009","https://openalex.org/W2110046079","https://openalex.org/W2112595839","https://openalex.org/W2114756989","https://openalex.org/W2130188771","https://openalex.org/W2141755600","https://openalex.org/W2155374264","https://openalex.org/W2164092182","https://openalex.org/W2200017991","https://openalex.org/W2213831903","https://openalex.org/W2295598076","https://openalex.org/W2322193123","https://openalex.org/W2474575800","https://openalex.org/W2525356667","https://openalex.org/W2604272474","https://openalex.org/W2763813218","https://openalex.org/W2791355014","https://openalex.org/W2913668833","https://openalex.org/W3041411798","https://openalex.org/W3086548394","https://openalex.org/W3133087649","https://openalex.org/W3201854766","https://openalex.org/W3206100932","https://openalex.org/W4234698323","https://openalex.org/W4239510810","https://openalex.org/W4324374117","https://openalex.org/W4388158637","https://openalex.org/W4388297464","https://openalex.org/W4391164184","https://openalex.org/W6675354045","https://openalex.org/W6676179485","https://openalex.org/W6677088747","https://openalex.org/W6787478219"],"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/W3210319767","https://openalex.org/W4246770172"],"abstract_inverted_index":{"methods.":[0],"Some":[1],"of":[2,68,90],"these":[3],"are":[4,26,47],"oriented":[5],"toward":[6],"molecular":[7,69,79],"property":[8],"prediction,":[9],"which":[10,43],"is":[11,58],"a":[12],"key":[13],"step":[14],"in":[15,42],"the":[16,51,65,91],"early":[17],"drug":[18,24],"discovery":[19],"stage.":[20],"Before":[21],"experimental":[22,31,45],"validation,":[23],"candidates":[25],"usually":[27],"compared":[28],"with":[29],"known":[30],"data.":[32],"Technically,":[33],"this":[34,61],"can":[35,102],"be":[36,103],"achieved":[37],"using":[38],"machine":[39,83],"learning":[40,84],"approaches,":[41],"selected":[44],"data":[46,70,75],"used":[48],"to":[49,106],"train":[50],"predictive":[52,88],"models.":[53],"The":[54,87],"proposed":[55],"Python":[56],"software":[57],"designed":[59],"for":[60],"purpose.":[62],"It":[63],"supports":[64],"entire":[66],"workflow":[67],"processing,":[71],"starting":[72],"from":[73],"raw":[74],"preparation":[76],"followed":[77],"by":[78],"descriptor":[80],"creation":[81],"and":[82,98],"model":[85],"training.":[86],"capabilities":[89],"resulting":[92],"models":[93,101],"were":[94],"carefully":[95],"validated":[96],"internally":[97],"externally.":[99],"These":[100],"easily":[104],"applied":[105],"new":[107],"compounds,":[108],"including":[109],"within":[110],"more":[111],"complex":[112],"workflows":[113],"involving":[114],"generative":[115],"approaches.":[116]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}
