{"id":"https://openalex.org/W2802404464","doi":"https://doi.org/10.1021/acs.jcim.8b00054","title":"Conformal Regression for Quantitative Structure\u2013Activity Relationship Modeling\u2014Quantifying Prediction Uncertainty","display_name":"Conformal Regression for Quantitative Structure\u2013Activity Relationship Modeling\u2014Quantifying Prediction Uncertainty","publication_year":2018,"publication_date":"2018-04-27","ids":{"openalex":"https://openalex.org/W2802404464","doi":"https://doi.org/10.1021/acs.jcim.8b00054","mag":"2802404464","pmid":"https://pubmed.ncbi.nlm.nih.gov/29701973"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00054","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00054","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":true,"oa_status":"green","oa_url":"https://zenodo.org/record/3503834","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5087233240","display_name":"Fredrik Svensson","orcid":"https://orcid.org/0000-0002-5556-8133"},"institutions":[{"id":"https://openalex.org/I168870486","display_name":"St. John's College of Nursing","ror":"https://ror.org/03cqnhx95","country_code":"US","type":"education","lineage":["https://openalex.org/I168870486"]},{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB","US"],"is_corresponding":true,"raw_author_name":"Fredrik Svensson","raw_affiliation_strings":["Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K","IOTA Pharmaceuticals, St Johns Innovation Centre, Cowley Road, Cambridge CB4 0WS, U.K"],"raw_orcid":"https://orcid.org/0000-0002-5556-8133","affiliations":[{"raw_affiliation_string":"Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"IOTA Pharmaceuticals, St Johns Innovation Centre, Cowley Road, Cambridge CB4 0WS, U.K","institution_ids":["https://openalex.org/I168870486"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051424378","display_name":"Nat\u00e1lia Aniceto","orcid":"https://orcid.org/0000-0001-7039-0022"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Natalia Aniceto","raw_affiliation_strings":["Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067014994","display_name":"Ulf Norinder","orcid":"https://orcid.org/0000-0003-3107-331X"},"institutions":[{"id":"https://openalex.org/I161593684","display_name":"Stockholm University","ror":"https://ror.org/05f0yaq80","country_code":"SE","type":"education","lineage":["https://openalex.org/I161593684"]},{"id":"https://openalex.org/I28166907","display_name":"Karolinska Institutet","ror":"https://ror.org/056d84691","country_code":"SE","type":"education","lineage":["https://openalex.org/I28166907"]},{"id":"https://openalex.org/I4210160701","display_name":"Kista Photonics Research Center","ror":"https://ror.org/05j59av97","country_code":"SE","type":"facility","lineage":["https://openalex.org/I4210160701"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ulf Norinder","raw_affiliation_strings":["Department of Computer and Systems Sciences, Stockholm University, Box 7003, SE-164 07 Kista, Sweden","Swetox, Unit of Toxicology Sciences, Karolinska Institutet, Forskargatan 20, SE-151 36 S\u00f6dert\u00e4lje, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer and Systems Sciences, Stockholm University, Box 7003, SE-164 07 Kista, Sweden","institution_ids":["https://openalex.org/I4210160701","https://openalex.org/I161593684"]},{"raw_affiliation_string":"Swetox, Unit of Toxicology Sciences, Karolinska Institutet, Forskargatan 20, SE-151 36 S\u00f6dert\u00e4lje, Sweden","institution_ids":["https://openalex.org/I28166907"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091416834","display_name":"Isidro Cort\u00e9s\u2010Ciriano","orcid":"https://orcid.org/0000-0002-2036-494X"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Isidro Cortes-Ciriano","raw_affiliation_strings":["Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046663348","display_name":"Ola Spjuth","orcid":"https://orcid.org/0000-0002-8083-2864"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ola Spjuth","raw_affiliation_strings":["Department of Pharmaceutical Biosciences, Uppsala University, Box 591, SE-75124, Uppsala Sweden"],"raw_orcid":"https://orcid.org/0000-0002-8083-2864","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Biosciences, Uppsala University, Box 591, SE-75124, Uppsala Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072219201","display_name":"Lars Carlsson","orcid":"https://orcid.org/0000-0001-9491-4134"},"institutions":[{"id":"https://openalex.org/I184558857","display_name":"Royal Holloway University of London","ror":"https://ror.org/04g2vpn86","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I184558857"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":false,"raw_author_name":"Lars Carlsson","raw_affiliation_strings":["Department of Computer Science, Royal Holloway, University of London, Egham Hill, Surrey, U.K","Quantitative Biology, Discovery Sciences, IMED Biotech Unit, AstraZeneca, SE-43183, M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Royal Holloway, University of London, Egham Hill, Surrey, U.K","institution_ids":["https://openalex.org/I184558857"]},{"raw_affiliation_string":"Quantitative Biology, Discovery Sciences, IMED Biotech Unit, AstraZeneca, SE-43183, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026643759","display_name":"Andreas Bender","orcid":"https://orcid.org/0000-0002-6683-7546"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Andreas Bender","raw_affiliation_strings":["Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K"],"raw_orcid":"https://orcid.org/0000-0002-6683-7546","affiliations":[{"raw_affiliation_string":"Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5087233240"],"corresponding_institution_ids":["https://openalex.org/I168870486","https://openalex.org/I241749"],"apc_list":null,"apc_paid":null,"fwci":8.1671,"has_fulltext":false,"cited_by_count":71,"citation_normalized_percentile":{"value":0.98002778,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"58","issue":"5","first_page":"1132","last_page":"1140"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9970999956130981,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9761999845504761,"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/regression","display_name":"Regression","score":0.6668195724487305},{"id":"https://openalex.org/keywords/prediction-interval","display_name":"Prediction interval","score":0.6327143907546997},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.6312167644500732},{"id":"https://openalex.org/keywords/conformal-map","display_name":"Conformal map","score":0.5926304459571838},{"id":"https://openalex.org/keywords/confidence-interval","display_name":"Confidence interval","score":0.5423008799552917},{"id":"https://openalex.org/keywords/regression-analysis","display_name":"Regression analysis","score":0.5415156483650208},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.539622962474823},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.47653326392173767},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.4695599377155304},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.46576905250549316},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.4082164168357849},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.40385910868644714},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3659013509750366},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.34501928091049194},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08029308915138245}],"concepts":[{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.6668195724487305},{"id":"https://openalex.org/C103402496","wikidata":"https://www.wikidata.org/wiki/Q1106171","display_name":"Prediction interval","level":2,"score":0.6327143907546997},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.6312167644500732},{"id":"https://openalex.org/C98214594","wikidata":"https://www.wikidata.org/wiki/Q850275","display_name":"Conformal map","level":2,"score":0.5926304459571838},{"id":"https://openalex.org/C44249647","wikidata":"https://www.wikidata.org/wiki/Q208498","display_name":"Confidence interval","level":2,"score":0.5423008799552917},{"id":"https://openalex.org/C152877465","wikidata":"https://www.wikidata.org/wiki/Q208042","display_name":"Regression analysis","level":2,"score":0.5415156483650208},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.539622962474823},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.47653326392173767},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.4695599377155304},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.46576905250549316},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.4082164168357849},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.40385910868644714},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3659013509750366},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.34501928091049194},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08029308915138245},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C146978453","wikidata":"https://www.wikidata.org/wiki/Q3798668","display_name":"Aerospace engineering","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003657","descriptor_name":"Decision Making","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003657","descriptor_name":"Decision Making","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003657","descriptor_name":"Decision Making","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},{"descriptor_ui":"D035501","descriptor_name":"Uncertainty","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D035501","descriptor_name":"Uncertainty","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D035501","descriptor_name":"Uncertainty","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.8b00054","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00054","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:29701973","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29701973","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:eprints.ucl.ac.uk.OAI2:10060460","is_oa":false,"landing_page_url":"https://discovery.ucl.ac.uk/id/eprint/10060460/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400024","display_name":"UCL Discovery (University College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I45129253","host_organization_name":"University College London","host_organization_lineage":["https://openalex.org/I45129253"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"   Journal of Chemical Information and Modeling , 58  (5)   pp. 1132-1140.   (2018)      ","raw_type":"Article"},{"id":"pmh:oai:zenodo.org:3503834","is_oa":true,"landing_page_url":"https://zenodo.org/record/3503834","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:zenodo.org:3503834","is_oa":true,"landing_page_url":"https://zenodo.org/record/3503834","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2927471809","display_name":"Pan-cancer functional evaluation of non-coding DNA mutations","funder_award_id":"703543","funder_id":"https://openalex.org/F4320338337","funder_display_name":"H2020 Marie Sk\u0142odowska-Curie Actions"}],"funders":[{"id":"https://openalex.org/F4320320940","display_name":"Stiftelsen f\u00f6r\u00a0Strategisk Forskning","ror":"https://ror.org/044wr7g58"},{"id":"https://openalex.org/F4320321033","display_name":"Svenska Forskningsr\u00e5det Formas","ror":"https://ror.org/03pjs1y45"},{"id":"https://openalex.org/F4320322327","display_name":"Knut och Alice Wallenbergs Stiftelse","ror":"https://ror.org/004hzzk67"},{"id":"https://openalex.org/F4320338337","display_name":"H2020 Marie Sk\u0142odowska-Curie Actions","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W2360098","https://openalex.org/W646225513","https://openalex.org/W1594344279","https://openalex.org/W1786598644","https://openalex.org/W1988195734","https://openalex.org/W1990399577","https://openalex.org/W1994249991","https://openalex.org/W2010546252","https://openalex.org/W2011006316","https://openalex.org/W2011301426","https://openalex.org/W2013894207","https://openalex.org/W2020859943","https://openalex.org/W2022283419","https://openalex.org/W2033757486","https://openalex.org/W2042278642","https://openalex.org/W2051503575","https://openalex.org/W2054111413","https://openalex.org/W2055221845","https://openalex.org/W2059847559","https://openalex.org/W2067818689","https://openalex.org/W2076592938","https://openalex.org/W2079699273","https://openalex.org/W2087661061","https://openalex.org/W2088970363","https://openalex.org/W2089578131","https://openalex.org/W2096541451","https://openalex.org/W2104709519","https://openalex.org/W2126091441","https://openalex.org/W2128245586","https://openalex.org/W2130764285","https://openalex.org/W2144377773","https://openalex.org/W2155250714","https://openalex.org/W2162610241","https://openalex.org/W2163517193","https://openalex.org/W2166693382","https://openalex.org/W2166881669","https://openalex.org/W2187089797","https://openalex.org/W2237129204","https://openalex.org/W2258088715","https://openalex.org/W2263435653","https://openalex.org/W2267945123","https://openalex.org/W2296055924","https://openalex.org/W2329862012","https://openalex.org/W2338221130","https://openalex.org/W2345751939","https://openalex.org/W2473238561","https://openalex.org/W2541855169","https://openalex.org/W2549144853","https://openalex.org/W2558999090","https://openalex.org/W2559145072","https://openalex.org/W2568027568","https://openalex.org/W2577224147","https://openalex.org/W2587942483","https://openalex.org/W2951775517"],"related_works":["https://openalex.org/W2048488252","https://openalex.org/W4289884158","https://openalex.org/W2940614149","https://openalex.org/W4288365262","https://openalex.org/W2787485953","https://openalex.org/W3217432596","https://openalex.org/W31220157","https://openalex.org/W4287118473","https://openalex.org/W2288557197","https://openalex.org/W4233024177"],"abstract_inverted_index":{"Making":[0],"predictions":[1,35,206],"with":[2,178,207],"an":[3,146],"associated":[4,208],"confidence":[5,32,157],"is":[6,19,199],"highly":[7],"desirable":[8],"as":[9,72,77,141],"it":[10],"facilitates":[11],"decision":[12],"making":[13],"and":[14,33,57,60,93,192],"resource":[15],"prioritization.":[16],"Conformal":[17],"regression":[18,52,198],"a":[20,170,179,200],"machine":[21],"learning":[22],"framework":[23],"that":[24,36,108],"allows":[25],"the":[26,30,43,66,83,90,94,109,118,122,127,133,155,174,190],"user":[27],"to":[28,39,42,53,64,70,81,88,131,161,183,203],"define":[29],"required":[31],"delivers":[34],"are":[37,114],"guaranteed":[38],"be":[40],"correct":[41],"selected":[44],"extent.":[45],"In":[46],"this":[47],"study,":[48],"we":[49],"apply":[50],"conformal":[51,112,197],"model":[54],"molecular":[55],"properties":[56],"bioactivity":[58,162,188,205],"values":[59],"investigate":[61],"different":[62,95],"ways":[63],"scale":[65,132],"resultant":[67],"prediction":[68,84,91,134,148,176,194],"intervals":[69],"create":[71],"efficient":[73,111],"(i.e.,":[74],"narrow)":[75],"regressors":[76,113],"possible.":[78],"Different":[79],"algorithms":[80],"estimate":[82],"uncertainty":[85],"were":[86,97,139],"used":[87],"normalize":[89],"ranges,":[92],"approaches":[96,138],"evaluated":[98],"on":[99,173],"29":[100],"publicly":[101],"available":[102],"data":[103],"sets.":[104],"Our":[105],"results":[106],"show":[107],"most":[110],"obtained":[115],"when":[116,159],"using":[117],"natural":[119],"exponential":[120],"of":[121,150,166,181],"ensemble":[123],"standard":[124],"deviation":[125],"from":[126],"underlying":[128],"random":[129],"forest":[130],"intervals,":[135],"but":[136],"other":[137],"almost":[140],"efficient.":[142],"This":[143],"approach":[144,202],"afforded":[145],"average":[147,175],"range":[149,177],"1.65":[151],"pIC50":[152],"units":[153],"at":[154],"80%":[156],"level":[158],"applied":[160],"modeling.":[163],"The":[164],"choice":[165],"nonconformity":[167],"function":[168],"has":[169],"pronounced":[171],"impact":[172],"difference":[180],"close":[182],"one":[184],"log":[185],"unit":[186],"in":[187],"between":[189],"tightest":[191],"widest":[193],"range.":[195],"Overall,":[196],"robust":[201],"generate":[204],"confidence.":[209]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":15},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":11},{"year":2018,"cited_by_count":4}],"updated_date":"2026-05-07T13:39:58.223016","created_date":"2025-10-10T00:00:00"}
