{"id":"https://openalex.org/W2142633038","doi":"https://doi.org/10.1021/ci700096r","title":"Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis","display_name":"Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis","publication_year":2007,"publication_date":"2007-06-15","ids":{"openalex":"https://openalex.org/W2142633038","doi":"https://doi.org/10.1021/ci700096r","mag":"2142633038","pmid":"https://pubmed.ncbi.nlm.nih.gov/17569522"},"language":"en","primary_location":{"id":"doi:10.1021/ci700096r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700096r","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/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/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Junmei Wang","raw_affiliation_strings":["Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China"],"affiliations":[{"raw_affiliation_string":"Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I4210145836","https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043269286","display_name":"George A. Krudy","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"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"George Krudy","raw_affiliation_strings":["Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China"],"affiliations":[{"raw_affiliation_string":"Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I4210145836","https://openalex.org/I20231570"]}]},{"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"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China"],"affiliations":[{"raw_affiliation_string":"Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I4210145836","https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100441828","display_name":"Wei Zhang","orcid":"https://orcid.org/0009-0007-8335-8663"},"institutions":[{"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/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Wei Zhang","raw_affiliation_strings":["Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China"],"affiliations":[{"raw_affiliation_string":"Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I4210145836","https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003021797","display_name":"George W. Holland","orcid":null},"institutions":[{"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/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"George Holland","raw_affiliation_strings":["Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China"],"affiliations":[{"raw_affiliation_string":"Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I4210145836","https://openalex.org/I20231570"]}]},{"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"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Xiaojie Xu","raw_affiliation_strings":["Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China"],"affiliations":[{"raw_affiliation_string":"Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, Texas 77030, Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093, and College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I4210145836","https://openalex.org/I20231570"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5100643054"],"corresponding_institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210145836"],"apc_list":null,"apc_paid":null,"fwci":8.2185,"has_fulltext":false,"cited_by_count":118,"citation_normalized_percentile":{"value":0.97942321,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"47","issue":"4","first_page":"1395","last_page":"1404"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9948999881744385,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9919999837875366,"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":0.789117693901062},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.568932294845581},{"id":"https://openalex.org/keywords/lipinskis-rule-of-five","display_name":"Lipinski's rule of five","score":0.5486215353012085},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5424760580062866},{"id":"https://openalex.org/keywords/mean-squared-error","display_name":"Mean squared error","score":0.5019831657409668},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.46511319279670715},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.43779581785202026},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3530547618865967},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.33235466480255127},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2442014217376709},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.2035348117351532},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1222158670425415}],"concepts":[{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.789117693901062},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.568932294845581},{"id":"https://openalex.org/C41847442","wikidata":"https://www.wikidata.org/wiki/Q916723","display_name":"Lipinski's rule of five","level":4,"score":0.5486215353012085},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5424760580062866},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.5019831657409668},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.46511319279670715},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.43779581785202026},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3530547618865967},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33235466480255127},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2442014217376709},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2035348117351532},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1222158670425415},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci700096r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700096r","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:17569522","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17569522","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:CiteSeerX.psu:10.1.1.492.9113","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.492.9113","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://modem.ucsd.edu/htjcadd/publications/paper/100.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5699999928474426,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1968808447","https://openalex.org/W1983938727","https://openalex.org/W1988821199","https://openalex.org/W2009638172","https://openalex.org/W2013894207","https://openalex.org/W2015688756","https://openalex.org/W2036291177","https://openalex.org/W2038439751","https://openalex.org/W2042107474","https://openalex.org/W2076498053","https://openalex.org/W2082291447","https://openalex.org/W2094836090","https://openalex.org/W2109978476","https://openalex.org/W2121175754","https://openalex.org/W2135732933","https://openalex.org/W2176516200","https://openalex.org/W2217436801"],"related_works":["https://openalex.org/W2324496621","https://openalex.org/W1990608904","https://openalex.org/W1539400370","https://openalex.org/W4379191852","https://openalex.org/W2007219878","https://openalex.org/W1934224411","https://openalex.org/W1561807720","https://openalex.org/W2005109573","https://openalex.org/W2738668474","https://openalex.org/W2952496886"],"abstract_inverted_index":{"In":[0],"this":[1],"work,":[2],"two":[3,202],"reliable":[4],"aqueous":[5,101],"solubility":[6,10,18,102],"models,":[7],"ASMS":[8,52,78],"(aqueous":[9,17],"based":[11,19],"on":[12,20],"molecular":[13,21,41],"surface)":[14],"and":[15,39,62,68,94,213],"ASMS-LOGP":[16,73],"surface":[22,37],"using":[23,31,54],"ClogP":[24,55],"as":[25,56,185,207],"a":[26,44,57,107,167,208],"descriptor),":[27,58],"were":[28,66,87],"constructed":[29],"by":[30,90],"atom":[32],"type":[33],"classified":[34],"solvent":[35],"accessible":[36],"areas":[38],"several":[40,114],"descriptors":[42],"for":[43,106],"diverse":[45],"data":[46,110],"set":[47,173],"of":[48,109,141,144,166,180,191],"1708":[49],"molecules.":[50],"For":[51],"(without":[53],"the":[59,129,134,164,201],"leave-one-out":[60],"q(2)":[61],"root-mean-square":[63],"error":[64],"(RMSE)":[65],"0.872":[67],"0.748":[69],"log":[70,176],"unit,":[71,177],"respectively.":[72],"was":[74,97,104],"slightly":[75],"better":[76],"than":[77,128],"(q(2)":[79],"=":[80,83],"0.886,":[81],"RMSE":[82],"0.705).":[84],"Both":[85],"models":[86,203],"extensively":[88],"validated":[89],"three":[91],"cross-validation":[92],"tests":[93],"encouraging":[95],"predictability":[96],"achieved.":[98],"High":[99],"throughput":[100,224],"prediction":[103],"conducted":[105],"number":[108],"sets":[111],"extracted":[112],"from":[113],"widely":[115],"used":[116],"databases.":[117],"We":[118,198],"found":[119],"that":[120,200],"real":[121,181],"drugs":[122,150,158,182],"are":[123,151,159,183,196],"about":[124,152,178],"20-fold":[125],"more":[126,154,161],"soluble":[127,171],"so-called":[130],"druglike":[131,192,211],"molecules":[132,193],"in":[133,187,194,210,217],"ZINC":[135,195],"database,":[136],"which":[137],"have":[138],"no":[139],"violation":[140],"Lipinski's":[142],"\"Rule":[143],"5\"":[145],"at":[146],"all.":[147],"Specifically,":[148],"oral":[149],"16-fold":[153],"soluble,":[155],"while":[156],"injection":[157],"50-60-fold":[160],"soluble.":[162,197],"If":[163],"criterion":[165],"molecule":[168],"to":[169,174,222],"be":[170,205],"is":[172],"-5":[175],"85%":[179],"predicted":[184],"soluble;":[186],"contrast":[188],"only":[189],"50%":[190],"concluded":[199],"could":[204],"served":[206],"rule":[209],"analysis":[212],"an":[214],"efficient":[215],"filter":[216],"prioritizing":[218],"compound":[219],"libraries":[220],"prior":[221],"high":[223],"screenings":[225],"(HTS).":[226]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":11},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":8},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":6}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
