{"id":"https://openalex.org/W2076498053","doi":"https://doi.org/10.1021/ci034243x","title":"ESOL:\u2009 Estimating Aqueous Solubility Directly from Molecular Structure","display_name":"ESOL:\u2009 Estimating Aqueous Solubility Directly from Molecular Structure","publication_year":2004,"publication_date":"2004-03-13","ids":{"openalex":"https://openalex.org/W2076498053","doi":"https://doi.org/10.1021/ci034243x","mag":"2076498053","pmid":"https://pubmed.ncbi.nlm.nih.gov/15154768"},"language":"en","primary_location":{"id":"doi:10.1021/ci034243x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034243x","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/A5102734175","display_name":"John Delaney","orcid":"https://orcid.org/0000-0003-2218-1167"},"institutions":[{"id":"https://openalex.org/I4210087094","display_name":"Syngenta (United Kingdom)","ror":"https://ror.org/000bdn450","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210087094","https://openalex.org/I89199228"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"John S. Delaney","raw_affiliation_strings":["Syngenta, Jealott's Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom","Syngenta Jealott's Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Syngenta, Jealott's Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom","institution_ids":["https://openalex.org/I4210087094"]},{"raw_affiliation_string":"Syngenta Jealott's Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom","institution_ids":["https://openalex.org/I4210087094"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5102734175"],"corresponding_institution_ids":["https://openalex.org/I4210087094"],"apc_list":null,"apc_paid":null,"fwci":7.2648,"has_fulltext":false,"cited_by_count":1058,"citation_normalized_percentile":{"value":0.97492856,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"44","issue":"3","first_page":"1000","last_page":"1005"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9972000122070312,"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"}},{"id":"https://openalex.org/T11881","display_name":"Crystallization and Solubility Studies","score":0.9894000291824341,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.87381911277771},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.5895527601242065},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5676571726799011},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5669798851013184},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.49790501594543457},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.44598355889320374},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4398406445980072},{"id":"https://openalex.org/keywords/octanol","display_name":"Octanol","score":0.4130891263484955},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.38577955961227417},{"id":"https://openalex.org/keywords/partition-coefficient","display_name":"Partition coefficient","score":0.35014355182647705},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.33902233839035034},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.32203441858291626},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.2810424566268921},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.24213090538978577},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.19012340903282166},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.10364118218421936},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.086463063955307}],"concepts":[{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.87381911277771},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.5895527601242065},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5676571726799011},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5669798851013184},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.49790501594543457},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.44598355889320374},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4398406445980072},{"id":"https://openalex.org/C2776226600","wikidata":"https://www.wikidata.org/wiki/Q6048561","display_name":"Octanol","level":3,"score":0.4130891263484955},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38577955961227417},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.35014355182647705},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.33902233839035034},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.32203441858291626},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2810424566268921},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.24213090538978577},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.19012340903282166},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.10364118218421936},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.086463063955307}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci034243x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034243x","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:15154768","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15154768","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W654860414","https://openalex.org/W1970126106","https://openalex.org/W1983938727","https://openalex.org/W1992428162","https://openalex.org/W1995892465","https://openalex.org/W1996783775","https://openalex.org/W2005055640","https://openalex.org/W2013894207","https://openalex.org/W2033495141","https://openalex.org/W2033511432","https://openalex.org/W2034151123","https://openalex.org/W2058448114","https://openalex.org/W2061650979","https://openalex.org/W2063346968","https://openalex.org/W2073887042","https://openalex.org/W2074199730","https://openalex.org/W2080242559","https://openalex.org/W2082291447","https://openalex.org/W2094836090","https://openalex.org/W2109978476","https://openalex.org/W2125285583","https://openalex.org/W2134289054","https://openalex.org/W2135732933","https://openalex.org/W2168104794","https://openalex.org/W2486095760","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2061099817","https://openalex.org/W3152149308","https://openalex.org/W3003573373","https://openalex.org/W2094814511","https://openalex.org/W2005331435","https://openalex.org/W4379536151","https://openalex.org/W4389085959","https://openalex.org/W2382819070","https://openalex.org/W2049271093","https://openalex.org/W1963669049"],"abstract_inverted_index":{"This":[0],"paper":[1],"describes":[2],"a":[3,14,25,73],"simple":[4],"method":[5],"for":[6,90],"estimating":[7],"the":[8,85],"aqueous":[9],"solubility":[10],"(ESOL--Estimated":[11],"SOLubility)":[12],"of":[13,27,50,58,75,77],"compound":[15],"directly":[16],"from":[17,24],"its":[18],"structure.":[19],"The":[20,38,61],"model":[21,62],"was":[22,42,82],"derived":[23],"set":[26],"2874":[28],"measured":[29,79],"solubilities":[30,71],"using":[31],"linear":[32],"regression":[33],"against":[34],"nine":[35],"molecular":[36,47],"properties.":[37],"most":[39],"significant":[40],"parameter":[41],"calculated":[43],"logP(octanol),":[44],"followed":[45],"by":[46],"weight,":[48],"proportion":[49],"heavy":[51],"atoms":[52],"in":[53],"aromatic":[54],"systems,":[55],"and":[56,81],"number":[57],"rotatable":[59],"bonds.":[60],"performed":[63],"consistently":[64],"well":[65],"across":[66],"three":[67],"validation":[68],"sets,":[69],"predicting":[70],"within":[72],"factor":[74],"5-8":[76],"their":[78],"values,":[80],"competitive":[83],"with":[84],"well-established":[86],"\"General":[87],"Solubility":[88],"Equation\"":[89],"medicinal/agrochemical":[91],"sized":[92],"molecules.":[93]},"counts_by_year":[{"year":2026,"cited_by_count":70},{"year":2025,"cited_by_count":156},{"year":2024,"cited_by_count":195},{"year":2023,"cited_by_count":150},{"year":2022,"cited_by_count":125},{"year":2021,"cited_by_count":116},{"year":2020,"cited_by_count":89},{"year":2019,"cited_by_count":39},{"year":2018,"cited_by_count":30},{"year":2017,"cited_by_count":17},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":5}],"updated_date":"2026-05-22T09:01:20.584952","created_date":"2025-10-10T00:00:00"}
