{"id":"https://openalex.org/W2009307057","doi":"https://doi.org/10.1021/ci800406y","title":"Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas","display_name":"Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas","publication_year":2009,"publication_date":"2009-02-19","ids":{"openalex":"https://openalex.org/W2009307057","doi":"https://doi.org/10.1021/ci800406y","mag":"2009307057","pmid":"https://pubmed.ncbi.nlm.nih.gov/19226181"},"language":"en","primary_location":{"id":"doi:10.1021/ci800406y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800406y","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100643054","display_name":"Junmei Wang","orcid":"https://orcid.org/0000-0002-9607-8229"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I4210145836","display_name":"Center for Theoretical Biological Physics","ror":"https://ror.org/04hfg7v94","country_code":"US","type":"facility","lineage":["https://openalex.org/I12912129","https://openalex.org/I181547552","https://openalex.org/I2801539370","https://openalex.org/I4210145836","https://openalex.org/I44461941","https://openalex.org/I74775410"]},{"id":"https://openalex.org/I867280407","display_name":"The University of Texas Southwestern Medical Center","ror":"https://ror.org/05byvp690","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I867280407"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Junmei Wang","raw_affiliation_strings":["Department of Pharmacology, University of Texas Southwestern\rMedical Center at Dallas, 5323 Harry Hines Boulevard, Dallas, Texas\r75390-9050, Department of Chemistry and Biochemistry, Center for Theoretical\rBiological Physics, University of California at San Diego, La Jolla,\rCalifornia 92093, and College of Chemistry and Molecular Engineering,\rPeking University, Beijing 100871, P.R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, University of Texas Southwestern\rMedical Center at Dallas, 5323 Harry Hines Boulevard, Dallas, Texas\r75390-9050, Department of Chemistry and Biochemistry, Center for Theoretical\rBiological Physics, University of California at San Diego, La Jolla,\rCalifornia 92093, and College of Chemistry and Molecular Engineering,\rPeking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210145836","https://openalex.org/I867280407"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I4210145836","display_name":"Center for Theoretical Biological Physics","ror":"https://ror.org/04hfg7v94","country_code":"US","type":"facility","lineage":["https://openalex.org/I12912129","https://openalex.org/I181547552","https://openalex.org/I2801539370","https://openalex.org/I4210145836","https://openalex.org/I44461941","https://openalex.org/I74775410"]},{"id":"https://openalex.org/I867280407","display_name":"The University of Texas Southwestern Medical Center","ror":"https://ror.org/05byvp690","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I867280407"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Department of Pharmacology, University of Texas Southwestern\rMedical Center at Dallas, 5323 Harry Hines Boulevard, Dallas, Texas\r75390-9050, Department of Chemistry and Biochemistry, Center for Theoretical\rBiological Physics, University of California at San Diego, La Jolla,\rCalifornia 92093, and College of Chemistry and Molecular Engineering,\rPeking University, Beijing 100871, P.R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, University of Texas Southwestern\rMedical Center at Dallas, 5323 Harry Hines Boulevard, Dallas, Texas\r75390-9050, Department of Chemistry and Biochemistry, Center for Theoretical\rBiological Physics, University of California at San Diego, La Jolla,\rCalifornia 92093, and College of Chemistry and Molecular Engineering,\rPeking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210145836","https://openalex.org/I867280407"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103940920","display_name":"Xiaojie Xu","orcid":null},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I4210145836","display_name":"Center for Theoretical Biological Physics","ror":"https://ror.org/04hfg7v94","country_code":"US","type":"facility","lineage":["https://openalex.org/I12912129","https://openalex.org/I181547552","https://openalex.org/I2801539370","https://openalex.org/I4210145836","https://openalex.org/I44461941","https://openalex.org/I74775410"]},{"id":"https://openalex.org/I867280407","display_name":"The University of Texas Southwestern Medical Center","ror":"https://ror.org/05byvp690","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I867280407"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Xiaojie Xu","raw_affiliation_strings":["Department of Pharmacology, University of Texas Southwestern\rMedical Center at Dallas, 5323 Harry Hines Boulevard, Dallas, Texas\r75390-9050, Department of Chemistry and Biochemistry, Center for Theoretical\rBiological Physics, University of California at San Diego, La Jolla,\rCalifornia 92093, and College of Chemistry and Molecular Engineering,\rPeking University, Beijing 100871, P.R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, University of Texas Southwestern\rMedical Center at Dallas, 5323 Harry Hines Boulevard, Dallas, Texas\r75390-9050, Department of Chemistry and Biochemistry, Center for Theoretical\rBiological Physics, University of California at San Diego, La Jolla,\rCalifornia 92093, and College of Chemistry and Molecular Engineering,\rPeking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210145836","https://openalex.org/I867280407"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5100643054","https://openalex.org/A5103940920"],"corresponding_institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210145836","https://openalex.org/I867280407"],"apc_list":null,"apc_paid":null,"fwci":7.6871,"has_fulltext":false,"cited_by_count":70,"citation_normalized_percentile":{"value":0.97780085,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"49","issue":"3","first_page":"571","last_page":"581"},"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9941999912261963,"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"}},{"id":"https://openalex.org/T12817","display_name":"Pharmacological Effects of Natural Compounds","score":0.9879999756813049,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.7682876586914062},{"id":"https://openalex.org/keywords/mean-squared-error","display_name":"Mean squared error","score":0.6904920339584351},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.576343834400177},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.5523845553398132},{"id":"https://openalex.org/keywords/accessible-surface-area","display_name":"Accessible surface area","score":0.47438743710517883},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4602358341217041},{"id":"https://openalex.org/keywords/predictability","display_name":"Predictability","score":0.45007872581481934},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4314047694206238},{"id":"https://openalex.org/keywords/logarithm","display_name":"Logarithm","score":0.423566997051239},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.384502649307251},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.34084635972976685},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.26110363006591797},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.23109835386276245},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15800094604492188}],"concepts":[{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.7682876586914062},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.6904920339584351},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.576343834400177},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.5523845553398132},{"id":"https://openalex.org/C11072593","wikidata":"https://www.wikidata.org/wiki/Q3622068","display_name":"Accessible surface area","level":2,"score":0.47438743710517883},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4602358341217041},{"id":"https://openalex.org/C197640229","wikidata":"https://www.wikidata.org/wiki/Q2534066","display_name":"Predictability","level":2,"score":0.45007872581481934},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4314047694206238},{"id":"https://openalex.org/C39927690","wikidata":"https://www.wikidata.org/wiki/Q11197","display_name":"Logarithm","level":2,"score":0.423566997051239},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.384502649307251},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.34084635972976685},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.26110363006591797},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.23109835386276245},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15800094604492188},{"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/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci800406y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800406y","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:19226181","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19226181","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320312143","display_name":"National Centre for Supercomputing Applications","ror":"https://ror.org/03r10zj06"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W226087760","https://openalex.org/W1550485225","https://openalex.org/W1968808447","https://openalex.org/W1969745058","https://openalex.org/W1983938727","https://openalex.org/W1984017257","https://openalex.org/W1988539482","https://openalex.org/W2007994504","https://openalex.org/W2009638172","https://openalex.org/W2013894207","https://openalex.org/W2015688756","https://openalex.org/W2022830239","https://openalex.org/W2031102247","https://openalex.org/W2036291177","https://openalex.org/W2038439751","https://openalex.org/W2042107474","https://openalex.org/W2061481072","https://openalex.org/W2070500919","https://openalex.org/W2076498053","https://openalex.org/W2082291447","https://openalex.org/W2083550059","https://openalex.org/W2091353596","https://openalex.org/W2094836090","https://openalex.org/W2109978476","https://openalex.org/W2120474415","https://openalex.org/W2135732933","https://openalex.org/W2142633038","https://openalex.org/W2176516200","https://openalex.org/W2217436801"],"related_works":["https://openalex.org/W2726467123","https://openalex.org/W2064726690","https://openalex.org/W4252678288","https://openalex.org/W4254065731","https://openalex.org/W1607297154","https://openalex.org/W4210820789","https://openalex.org/W4237782192","https://openalex.org/W2913177154","https://openalex.org/W4235131201","https://openalex.org/W4232793539"],"abstract_inverted_index":{"In":[0,106],"this":[1,113],"work,":[2],"four":[3,71],"reliable":[4],"aqueous":[5],"solubility":[6,10,19,34,45],"models,":[7],"ASM-ATC":[8],"(aqueous":[9,18,33,44],"model":[11,20,35,46,114],"based":[12,21,36,47],"on":[13,22,37,48],"atom":[14,23],"type":[15,24],"counts),":[16],"ASM-ATC-LOGP":[17],"counts":[25],"and":[26,42,53,80,95,101,120,124,144],"ClogP":[27,54],"as":[28,55,137],"an":[29,56,138,145],"additional":[30,57],"descriptor),":[31,58],"ASM-SAS":[32],"solvent":[38,49],"accessible":[39,50],"surface":[40,51],"areas),":[41],"ASM-SAS-LOGP":[43],"areas":[52],"have":[59],"been":[60],"developed":[61],"for":[62],"a":[63,107],"diverse":[64],"data":[65],"set":[66],"of":[67,99,118],"3664":[68],"compounds.":[69],"All":[70],"models":[72,134],"were":[73],"extensively":[74],"validated":[75],"by":[76],"various":[77],"cross-validation":[78,111],"tests,":[79],"encouraging":[81],"predictability":[82],"was":[83],"achieved.":[84],"ASM-ATC-LOGP,":[85],"the":[86,116],"best":[87],"model,":[88],"achieves":[89,115],"leave-one-out":[90],"correlation":[91],"coefficient":[92],"square":[93],"(q2)":[94],"root-mean-square":[96],"error":[97],"(RMSE)":[98],"0.832":[100,123],"0.840":[102],"logarithm":[103,126],"unit,":[104,127],"respectively.":[105,128],"10,000":[108],"times":[109],"85/15":[110],"test,":[112],"mean":[117],"q2":[119],"RMSE":[121],"being":[122],"0.841":[125],"We":[129],"believe":[130],"that":[131],"those":[132],"robust":[133],"can":[135],"serve":[136],"important":[139],"rule":[140],"in":[141,148],"druglikeness":[142],"analysis":[143],"efficient":[146],"filter":[147],"prioritizing":[149],"compound":[150],"libraries":[151],"prior":[152],"to":[153],"high":[154],"throughput":[155],"screenings":[156],"(HTS).":[157]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":12}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}