{"id":"https://openalex.org/W2061800084","doi":"https://doi.org/10.1021/ci700257y","title":"Computation of Octanol\u2212Water Partition Coefficients by Guiding an Additive Model with Knowledge","display_name":"Computation of Octanol\u2212Water Partition Coefficients by Guiding an Additive Model with Knowledge","publication_year":2007,"publication_date":"2007-11-01","ids":{"openalex":"https://openalex.org/W2061800084","doi":"https://doi.org/10.1021/ci700257y","mag":"2061800084","pmid":"https://pubmed.ncbi.nlm.nih.gov/17985865"},"language":"en","primary_location":{"id":"doi:10.1021/ci700257y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700257y","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/A5071322222","display_name":"Tiejun Cheng","orcid":"https://orcid.org/0000-0002-4486-3356"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tiejun Cheng","raw_affiliation_strings":["State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354 Fenglin Road, Shanghai, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]},{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354 Fenglin Road, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022163147","display_name":"Yuan Zhao","orcid":"https://orcid.org/0000-0001-6586-4350"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuan Zhao","raw_affiliation_strings":["State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100341859","display_name":"Xun Li","orcid":"https://orcid.org/0000-0002-6773-491X"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xun Li","raw_affiliation_strings":["State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079201626","display_name":"Lin Fu","orcid":"https://orcid.org/0000-0002-9680-1536"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fu Lin","raw_affiliation_strings":["State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112124014","display_name":"Yong Xu","orcid":"https://orcid.org/0000-0003-3601-0246"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yong Xu","raw_affiliation_strings":["State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039734738","display_name":"Xinglong Zhang","orcid":"https://orcid.org/0000-0003-0416-0303"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xinglong Zhang","raw_affiliation_strings":["State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100380336","display_name":"Yan Li","orcid":"https://orcid.org/0000-0002-3828-8340"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan Li","raw_affiliation_strings":["State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016374232","display_name":"Renxiao Wang","orcid":"https://orcid.org/0000-0003-0485-0259"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Renxiao Wang","raw_affiliation_strings":["State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, P. R. China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064049271","display_name":"Luhua Lai","orcid":"https://orcid.org/0000-0002-8343-7587"},"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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Luhua Lai","raw_affiliation_strings":["State Key Laboratory of Structural Chemistry of Stable and Unstable Species, College of Chemistry, Peking University, Beijing, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Structural Chemistry of Stable and Unstable Species, College of Chemistry, Peking University, Beijing, P. R. China","institution_ids":["https://openalex.org/I20231570"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":8.6114,"has_fulltext":false,"cited_by_count":899,"citation_normalized_percentile":{"value":0.98066431,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"47","issue":"6","first_page":"2140","last_page":"2148"},"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9847999811172485,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.982699990272522,"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5496271848678589},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.49350154399871826},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4730450510978699},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.45009028911590576},{"id":"https://openalex.org/keywords/multivariate-statistics","display_name":"Multivariate statistics","score":0.4474501609802246},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4288903772830963},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.42766350507736206},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.426928848028183},{"id":"https://openalex.org/keywords/partition","display_name":"Partition (number theory)","score":0.42247137427330017},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.36043959856033325},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.35397887229919434},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.32935023307800293},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.17590880393981934},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.14664262533187866},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.09578168392181396},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.07365745306015015}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5496271848678589},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.49350154399871826},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4730450510978699},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.45009028911590576},{"id":"https://openalex.org/C161584116","wikidata":"https://www.wikidata.org/wiki/Q1952580","display_name":"Multivariate statistics","level":2,"score":0.4474501609802246},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4288903772830963},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.42766350507736206},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.426928848028183},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.42247137427330017},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.36043959856033325},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.35397887229919434},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.32935023307800293},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.17590880393981934},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.14664262533187866},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.09578168392181396},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.07365745306015015},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","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/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"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},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci700257y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700257y","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:17985865","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17985865","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":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.8799999952316284}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W63131900","https://openalex.org/W142069827","https://openalex.org/W199589706","https://openalex.org/W1509739650","https://openalex.org/W1541037889","https://openalex.org/W1605923270","https://openalex.org/W1973428197","https://openalex.org/W1975875826","https://openalex.org/W1976396917","https://openalex.org/W1984471054","https://openalex.org/W1991615245","https://openalex.org/W2015073280","https://openalex.org/W2016979469","https://openalex.org/W2017448415","https://openalex.org/W2020116600","https://openalex.org/W2022474503","https://openalex.org/W2024057175","https://openalex.org/W2024666275","https://openalex.org/W2045193322","https://openalex.org/W2052226480","https://openalex.org/W2061650979","https://openalex.org/W2062292120","https://openalex.org/W2062338388","https://openalex.org/W2064028659","https://openalex.org/W2066273100","https://openalex.org/W2067468321","https://openalex.org/W2071158076","https://openalex.org/W2096729078","https://openalex.org/W2103075513","https://openalex.org/W2117170820","https://openalex.org/W2121782215","https://openalex.org/W2133679578","https://openalex.org/W2135732933","https://openalex.org/W2170146596","https://openalex.org/W2205447047","https://openalex.org/W2315911157","https://openalex.org/W2324764763","https://openalex.org/W2413819122","https://openalex.org/W2417666248","https://openalex.org/W2952696261","https://openalex.org/W3175318380","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2908740012","https://openalex.org/W1967793880","https://openalex.org/W2792066564","https://openalex.org/W1965106906","https://openalex.org/W1186905254"],"abstract_inverted_index":{"We":[0],"have":[1],"developed":[2],"a":[3,17,27,31,62,78,90,96],"new":[4],"method,":[5],"i.e.,":[6,135],"XLOGP3,":[7],"for":[8],"logP":[9,14,24,38,87,142,219],"computation.":[10],"XLOGP3":[11,60,127,168,191],"predicts":[12],"the":[13,22,37,41,45,100,103,108,115,156,159,176,215],"value":[15,25],"of":[16,26,40,64,81,175,183,199],"query":[18,42,98],"compound":[19,29,43,47,101],"by":[20,51,155],"using":[21],"known":[23],"reference":[28,46,116],"as":[30,72,114,137,139],"starting":[32],"point.":[33],"The":[34,55],"difference":[35],"in":[36,59,107,204],"values":[39],"and":[44,68,158,201],"is":[48,75,120,210],"then":[49],"estimated":[50],"an":[52,196],"additive":[53,56,189],"model.":[54],"model":[57],"implemented":[58],"uses":[61],"total":[63],"87":[65],"atom/group":[66],"types":[67],"two":[69,145],"correction":[70,202],"factors":[71,203],"descriptors.":[73,126],"It":[74,209],"calibrated":[76],"on":[77,123,144,195],"training":[79,109],"set":[80,110],"8199":[82],"organic":[83],"compounds":[84],"with":[85,132,179],"reliable":[86],"data":[88,220],"through":[89],"multivariate":[91],"linear":[92],"regression":[93],"analysis.":[94],"For":[95],"given":[97],"compound,":[99],"showing":[102],"highest":[104],"structural":[105],"similarity":[106,119],"will":[111],"be":[112],"selected":[113],"compound.":[117],"Structural":[118],"quantified":[121],"based":[122],"topological":[124],"torsion":[125],"has":[128],"been":[129],"tested":[130],"along":[131],"its":[133],"predecessor,":[134],"XLOGP2,":[136],"well":[138],"several":[140],"popular":[141],"methods":[143,178],"independent":[146],"test":[147,166],"sets:":[148],"one":[149],"contains":[150,161],"406":[151],"small-molecule":[152],"drugs":[153],"approved":[154],"FDA":[157],"other":[160,177],"219":[162],"oligopeptides.":[163],"On":[164],"both":[165],"sets,":[167],"produces":[169],"more":[170,221],"accurate":[171],"predictions":[172],"than":[173],"most":[174],"average":[180],"unsigned":[181],"errors":[182],"0.24-0.51":[184],"units.":[185],"Compared":[186],"to":[187,206,213],"conventional":[188],"methods,":[190],"does":[192],"not":[193],"rely":[194],"extensive":[197],"classification":[198],"fragments":[200],"order":[205],"improve":[207],"accuracy.":[208],"also":[211],"able":[212],"utilize":[214],"ever-increasing":[216],"experimentally":[217],"measured":[218],"effectively.":[222]},"counts_by_year":[{"year":2026,"cited_by_count":45},{"year":2025,"cited_by_count":109},{"year":2024,"cited_by_count":124},{"year":2023,"cited_by_count":125},{"year":2022,"cited_by_count":90},{"year":2021,"cited_by_count":82},{"year":2020,"cited_by_count":65},{"year":2019,"cited_by_count":51},{"year":2018,"cited_by_count":39},{"year":2017,"cited_by_count":22},{"year":2016,"cited_by_count":25},{"year":2015,"cited_by_count":23},{"year":2014,"cited_by_count":19},{"year":2013,"cited_by_count":13},{"year":2012,"cited_by_count":21}],"updated_date":"2026-06-20T22:02:38.213706","created_date":"2025-10-10T00:00:00"}