{"id":"https://openalex.org/W2101918197","doi":"https://doi.org/10.1021/ci034255i","title":"Nonlinear Prediction of Quantitative Structure\u2212Activity Relationships","display_name":"Nonlinear Prediction of Quantitative Structure\u2212Activity Relationships","publication_year":2004,"publication_date":"2004-07-28","ids":{"openalex":"https://openalex.org/W2101918197","doi":"https://doi.org/10.1021/ci034255i","mag":"2101918197","pmid":"https://pubmed.ncbi.nlm.nih.gov/15446822"},"language":"en","primary_location":{"id":"doi:10.1021/ci034255i","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034255i","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5051182859","display_name":"Peter Ti\u0148o","orcid":"https://orcid.org/0000-0003-2330-128X"},"institutions":[{"id":"https://openalex.org/I79619799","display_name":"University of Birmingham","ror":"https://ror.org/03angcq70","country_code":"GB","type":"education","lineage":["https://openalex.org/I79619799"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Peter Ti\u00f1o","raw_affiliation_strings":["School of Computer Science, Birmingham University, Birmingham B15 2TT, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science, Birmingham University, Birmingham B15 2TT, U.K","institution_ids":["https://openalex.org/I79619799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108041406","display_name":"Ian Nabney","orcid":"https://orcid.org/0000-0001-7382-2855"},"institutions":[{"id":"https://openalex.org/I169199633","display_name":"Aston University","ror":"https://ror.org/05j0ve876","country_code":"GB","type":"education","lineage":["https://openalex.org/I169199633"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ian T. Nabney","raw_affiliation_strings":["Neural Computing Research Group, Aston University, Birmingham B4 7ET, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Neural Computing Research Group, Aston University, Birmingham B4 7ET, U.K","institution_ids":["https://openalex.org/I169199633"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083245979","display_name":"Bruce S. Williams","orcid":null},"institutions":[{"id":"https://openalex.org/I189718659","display_name":"Pfizer (United Kingdom)","ror":"https://ror.org/04x4v8p40","country_code":"GB","type":"company","lineage":["https://openalex.org/I180857899","https://openalex.org/I189718659"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Bruce S. Williams","raw_affiliation_strings":["Pfizer Global Research and Development, Sandwich, Kent CT13 9NJ, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pfizer Global Research and Development, Sandwich, Kent CT13 9NJ, U.K","institution_ids":["https://openalex.org/I189718659"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037222422","display_name":"Jens L\u00f6sel","orcid":null},"institutions":[{"id":"https://openalex.org/I189718659","display_name":"Pfizer (United Kingdom)","ror":"https://ror.org/04x4v8p40","country_code":"GB","type":"company","lineage":["https://openalex.org/I180857899","https://openalex.org/I189718659"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jens L\u00f6sel","raw_affiliation_strings":["Pfizer Global Research and Development, Sandwich, Kent CT13 9NJ, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pfizer Global Research and Development, Sandwich, Kent CT13 9NJ, U.K","institution_ids":["https://openalex.org/I189718659"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045894156","display_name":"Yi Sun","orcid":"https://orcid.org/0000-0002-5977-855X"},"institutions":[{"id":"https://openalex.org/I141584323","display_name":"University of Hertfordshire","ror":"https://ror.org/0267vjk41","country_code":"GB","type":"education","lineage":["https://openalex.org/I141584323"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Yi Sun","raw_affiliation_strings":["Faculty of Engineering and Information Sciences, University of Hertfordshire, Hatfield, AL10 9AB, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Engineering and Information Sciences, University of Hertfordshire, Hatfield, AL10 9AB, U.K","institution_ids":["https://openalex.org/I141584323"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5051182859"],"corresponding_institution_ids":["https://openalex.org/I79619799"],"apc_list":null,"apc_paid":null,"fwci":4.1638,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.94046059,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"44","issue":"5","first_page":"1647","last_page":"1653"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10320","display_name":"Neural Networks and Applications","score":0.9939000010490417,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10320","display_name":"Neural Networks and Applications","score":0.9939000010490417,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12814","display_name":"Gaussian Processes and Bayesian Inference","score":0.9868000149726868,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10876","display_name":"Fault Detection and Control Systems","score":0.9498000144958496,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nonlinear-system","display_name":"Nonlinear system","score":0.6981178522109985},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.45882296562194824},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4104989469051361},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3657416105270386},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.34098196029663086},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.13334301114082336},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10659071803092957}],"concepts":[{"id":"https://openalex.org/C158622935","wikidata":"https://www.wikidata.org/wiki/Q660848","display_name":"Nonlinear system","level":2,"score":0.6981178522109985},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.45882296562194824},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4104989469051361},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3657416105270386},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34098196029663086},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13334301114082336},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10659071803092957},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1021/ci034255i","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034255i","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:15446822","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15446822","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 computer sciences","raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.119.1149","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.119.1149","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.cs.bham.ac.uk/~pxt/PAPERS/log_p_acs.pdf","raw_type":"text"},{"id":"pmh:oai:pure.atira.dk:openaire_cris_publications/b37be624-4c44-4aee-bd49-7a1d7058d43f","is_oa":false,"landing_page_url":"https://research.birmingham.ac.uk/en/publications/b37be624-4c44-4aee-bd49-7a1d7058d43f","pdf_url":null,"source":{"id":"https://openalex.org/S4306402634","display_name":"University of Birmingham Research Portal (University of Birmingham)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I79619799","host_organization_name":"University of Birmingham","host_organization_lineage":["https://openalex.org/I79619799"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Tino, P, Nabney, I, Williams, BS, Losel, J & Sun, Y 2004, 'Non-linear Prediction of Quantitative Structure-Activity Relationships', Journal of Chemical Information and Computer Sciences, vol. 44, no. 5, pp. 1647-1653. https://doi.org/10.1021/ci034255i","raw_type":"article"},{"id":"pmh:oai:research-information.bris.ac.uk:openaire_cris_publications/914fe492-5f85-4438-ad85-7f6593cea64c","is_oa":false,"landing_page_url":"https://research-information.bris.ac.uk/en/publications/914fe492-5f85-4438-ad85-7f6593cea64c","pdf_url":null,"source":{"id":"https://openalex.org/S4306400895","display_name":"Bristol Research (University of Bristol)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I36234482","host_organization_name":"University of Bristol","host_organization_lineage":["https://openalex.org/I36234482"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Ti\u00f1o, P, Nabney, I T, Williams, B S, L\u00f6sel, J & Sun, Y 2004, 'Nonlinear prediction of quantitative structure-activity relationships', Journal of Chemical Information and Computer Sciences, vol. 44, no. 5, pp. 1647-1653. https://doi.org/10.1021/ci034255i","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:research-information.bris.ac.uk:publications/914fe492-5f85-4438-ad85-7f6593cea64c","is_oa":false,"landing_page_url":"https://hdl.handle.net/1983/914fe492-5f85-4438-ad85-7f6593cea64c","pdf_url":null,"source":{"id":"https://openalex.org/S7407055359","display_name":"Explore Bristol Research","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":"Ti\u00f1o, P, Nabney, I T, Williams, B S, L\u00f6sel, J & Sun, Y 2004, 'Nonlinear prediction of quantitative structure-activity relationships', Journal of Chemical Information and Computer Sciences, vol. 44, no. 5, pp. 1647-1653. https://doi.org/10.1021/ci034255i","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W210395626","https://openalex.org/W1492954502","https://openalex.org/W1501372585","https://openalex.org/W1503303035","https://openalex.org/W1544324307","https://openalex.org/W1554663460","https://openalex.org/W1567512734","https://openalex.org/W1657213141","https://openalex.org/W1988115241","https://openalex.org/W1991615245","https://openalex.org/W2051812123","https://openalex.org/W2062338388","https://openalex.org/W2090270852","https://openalex.org/W2129564505","https://openalex.org/W2133679578","https://openalex.org/W2137983211","https://openalex.org/W2150884987","https://openalex.org/W2604060680","https://openalex.org/W2798909945","https://openalex.org/W4248107770","https://openalex.org/W4388297464"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W1979597421","https://openalex.org/W2007980826","https://openalex.org/W4245490552","https://openalex.org/W2061531152","https://openalex.org/W3002753104","https://openalex.org/W2077600819","https://openalex.org/W1587224694","https://openalex.org/W2042127053","https://openalex.org/W2142036596"],"abstract_inverted_index":{"Predicting":[0],"the":[1,4],"log":[2],"of":[3],"partition":[5],"coefficient":[6],"P":[7],"is":[8],"a":[9,24],"long-standing":[10],"benchmark":[11,51],"problem":[12],"in":[13],"Quantitative":[14],"Structure-Activity":[15],"Relationships":[16],"(QSAR).":[17],"In":[18],"this":[19],"paper":[20],"we":[21],"show":[22],"that":[23],"relatively":[25],"simple":[26],"molecular":[27,56],"representation":[28],"(using":[29],"14":[30],"variables)":[31],"can":[32],"be":[33],"combined":[34],"with":[35],"leading":[36],"edge":[37],"machine":[38],"learning":[39],"algorithms":[40,52],"to":[41],"predict":[42],"logP":[43],"on":[44],"new":[45],"compounds":[46],"more":[47],"accurately":[48],"than":[49],"existing":[50],"which":[53],"use":[54],"complex":[55],"representations.":[57]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}