{"id":"https://openalex.org/W1535860971","doi":"https://doi.org/10.1023/a:1012284411691","title":"Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure","display_name":"Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure","publication_year":2001,"publication_date":"2001-08-01","ids":{"openalex":"https://openalex.org/W1535860971","doi":"https://doi.org/10.1023/a:1012284411691","mag":"1535860971","pmid":"https://pubmed.ncbi.nlm.nih.gov/11718478"},"language":"en","primary_location":{"id":"doi:10.1023/a:1012284411691","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1012284411691","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5110314553","display_name":"David J. Livingstone","orcid":null},"institutions":[{"id":"https://openalex.org/I2801633153","display_name":"Isle of Wight NHS Trust","ror":"https://ror.org/013aa1717","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2801633153"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"David J. Livingstone","raw_affiliation_strings":["ChemQuest, Sundown, Isle of Wight, UK. davel@chmqst.demon.co.uk","ChemQuest, Sandown, Isle of Wight, UK"],"affiliations":[{"raw_affiliation_string":"ChemQuest, Sundown, Isle of Wight, UK. davel@chmqst.demon.co.uk","institution_ids":["https://openalex.org/I2801633153"]},{"raw_affiliation_string":"ChemQuest, Sandown, Isle of Wight, UK","institution_ids":["https://openalex.org/I2801633153"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082250000","display_name":"Martyn G. Ford","orcid":null},"institutions":[{"id":"https://openalex.org/I63072094","display_name":"University of Portsmouth","ror":"https://ror.org/03ykbk197","country_code":"GB","type":"education","lineage":["https://openalex.org/I63072094"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Martyn G. Ford","raw_affiliation_strings":["Centre for Molecular Design, University of Portsmouth, Portsmouth, Hants, PO1 2EG, UK","Centre for Molecular Design, University of Portsmouth, Portsmouth, Hants, UK"],"affiliations":[{"raw_affiliation_string":"Centre for Molecular Design, University of Portsmouth, Portsmouth, Hants, PO1 2EG, UK","institution_ids":["https://openalex.org/I63072094"]},{"raw_affiliation_string":"Centre for Molecular Design, University of Portsmouth, Portsmouth, Hants, UK","institution_ids":["https://openalex.org/I63072094"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017016976","display_name":"Jarmo Huuskonen","orcid":null},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Jarmo J. Huuskonen","raw_affiliation_strings":["Division of Pharmaceutical Chemistry, Department of Pharmacy, University of Helsinki, POB 56, FIN-00014, Finland","Division of Pharmaceutical Chemistry, Department of Pharmacy, University of Helsinki, FIN-00014,"],"affiliations":[{"raw_affiliation_string":"Division of Pharmaceutical Chemistry, Department of Pharmacy, University of Helsinki, POB 56, FIN-00014, Finland","institution_ids":["https://openalex.org/I133731052"]},{"raw_affiliation_string":"Division of Pharmaceutical Chemistry, Department of Pharmacy, University of Helsinki, FIN-00014,","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019793286","display_name":"David W. Salt","orcid":null},"institutions":[{"id":"https://openalex.org/I63072094","display_name":"University of Portsmouth","ror":"https://ror.org/03ykbk197","country_code":"GB","type":"education","lineage":["https://openalex.org/I63072094"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David W. Salt","raw_affiliation_strings":["School of Computer Science & Mathematics, University of Portsmouth, Portsmouth, Hants, PO1 2DY, UK","School of Computer Science & Mathematics, University of Portsmouth, Portsmouth, Hants, UK"],"affiliations":[{"raw_affiliation_string":"School of Computer Science & Mathematics, University of Portsmouth, Portsmouth, Hants, PO1 2DY, UK","institution_ids":["https://openalex.org/I63072094"]},{"raw_affiliation_string":"School of Computer Science & Mathematics, University of Portsmouth, Portsmouth, Hants, UK","institution_ids":["https://openalex.org/I63072094"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5110314553"],"corresponding_institution_ids":["https://openalex.org/I2801633153"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":6.4897,"has_fulltext":false,"cited_by_count":74,"citation_normalized_percentile":{"value":0.96640654,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"15","issue":"8","first_page":"741","last_page":"752"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991000294685364,"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":0.9991000294685364,"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":0.9990000128746033,"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9839000105857849,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.6097379326820374},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.5719842314720154},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.5658709406852722},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5221864581108093},{"id":"https://openalex.org/keywords/partition","display_name":"Partition (number theory)","score":0.47594499588012695},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4350472092628479},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.4222470819950104},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4208833873271942},{"id":"https://openalex.org/keywords/partition-coefficient","display_name":"Partition coefficient","score":0.4116184711456299},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.4062342941761017},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.396350622177124},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38447806239128113},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.35132455825805664},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2849753797054291},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.21907523274421692},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.21689140796661377},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21291399002075195},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.09839722514152527}],"concepts":[{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.6097379326820374},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.5719842314720154},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.5658709406852722},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5221864581108093},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.47594499588012695},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4350472092628479},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.4222470819950104},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4208833873271942},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.4116184711456299},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.4062342941761017},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.396350622177124},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38447806239128113},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.35132455825805664},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2849753797054291},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.21907523274421692},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.21689140796661377},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21291399002075195},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.09839722514152527},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","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},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[{"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":"D010575","descriptor_name":"Pesticides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010575","descriptor_name":"Pesticides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010575","descriptor_name":"Pesticides","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","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":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020003","descriptor_name":"1-Octanol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020003","descriptor_name":"1-Octanol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020003","descriptor_name":"1-Octanol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1023/a:1012284411691","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1012284411691","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:11718478","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11718478","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","score":0.8500000238418579,"display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W1491051499","https://openalex.org/W1501372585","https://openalex.org/W1964738974","https://openalex.org/W1968756812","https://openalex.org/W1969179713","https://openalex.org/W1970202530","https://openalex.org/W1972156862","https://openalex.org/W1973428197","https://openalex.org/W1975308375","https://openalex.org/W1984817555","https://openalex.org/W1992428162","https://openalex.org/W1995892465","https://openalex.org/W2000005919","https://openalex.org/W2002817195","https://openalex.org/W2007697155","https://openalex.org/W2012691952","https://openalex.org/W2013894207","https://openalex.org/W2015073280","https://openalex.org/W2032538264","https://openalex.org/W2033062180","https://openalex.org/W2034018397","https://openalex.org/W2042107474","https://openalex.org/W2049929499","https://openalex.org/W2060765227","https://openalex.org/W2069156629","https://openalex.org/W2070955875","https://openalex.org/W2076623985","https://openalex.org/W2089250398","https://openalex.org/W2089721104","https://openalex.org/W2090586686","https://openalex.org/W2095005652","https://openalex.org/W2097017118","https://openalex.org/W2099105964","https://openalex.org/W2132605619","https://openalex.org/W2134289054","https://openalex.org/W2950780616","https://openalex.org/W6635394443"],"related_works":["https://openalex.org/W2033669961","https://openalex.org/W2148009427","https://openalex.org/W2267583040","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W3208896298","https://openalex.org/W2753230657","https://openalex.org/W2165637039"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
