{"id":"https://openalex.org/W2214015645","doi":"https://doi.org/10.1021/ci034200g","title":"QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants","display_name":"QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants","publication_year":2003,"publication_date":"2003-12-12","ids":{"openalex":"https://openalex.org/W2214015645","doi":"https://doi.org/10.1021/ci034200g","mag":"2214015645","pmid":"https://pubmed.ncbi.nlm.nih.gov/14741026"},"language":"en","primary_location":{"id":"doi:10.1021/ci034200g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034200g","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5010105517","display_name":"Andrey A. Toropov","orcid":"https://orcid.org/0000-0001-6864-6340"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]},{"id":"https://openalex.org/I1302269238","display_name":"Academy of Sciences Republic of Uzbekistan","ror":"https://ror.org/01xgfaw76","country_code":"UZ","type":"government","lineage":["https://openalex.org/I1302269238"]}],"countries":["IN","UZ"],"is_corresponding":true,"raw_author_name":"Andrey A. Toropov","raw_affiliation_strings":["Uzbekistan Academy of Sciences Research Institute \u2018Algorithm-Engineering', 700125 F. Khodjaeva Street 25, Tashkent, Uzbekistan, and Drug Theoretics and Cheminformatics Lab Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India"],"affiliations":[{"raw_affiliation_string":"Uzbekistan Academy of Sciences Research Institute \u2018Algorithm-Engineering', 700125 F. Khodjaeva Street 25, Tashkent, Uzbekistan, and Drug Theoretics and Cheminformatics Lab Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India","institution_ids":["https://openalex.org/I1302269238","https://openalex.org/I170979836"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087029647","display_name":"Kunal Roy","orcid":"https://orcid.org/0000-0003-4486-8074"},"institutions":[{"id":"https://openalex.org/I1302269238","display_name":"Academy of Sciences Republic of Uzbekistan","ror":"https://ror.org/01xgfaw76","country_code":"UZ","type":"government","lineage":["https://openalex.org/I1302269238"]},{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN","UZ"],"is_corresponding":false,"raw_author_name":"Kunal Roy","raw_affiliation_strings":["Uzbekistan Academy of Sciences Research Institute \u2018Algorithm-Engineering', 700125 F. Khodjaeva Street 25, Tashkent, Uzbekistan, and Drug Theoretics and Cheminformatics Lab Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India"],"affiliations":[{"raw_affiliation_string":"Uzbekistan Academy of Sciences Research Institute \u2018Algorithm-Engineering', 700125 F. Khodjaeva Street 25, Tashkent, Uzbekistan, and Drug Theoretics and Cheminformatics Lab Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India","institution_ids":["https://openalex.org/I1302269238","https://openalex.org/I170979836"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5010105517"],"corresponding_institution_ids":["https://openalex.org/I1302269238","https://openalex.org/I170979836"],"apc_list":null,"apc_paid":null,"fwci":3.8994,"has_fulltext":false,"cited_by_count":29,"citation_normalized_percentile":{"value":0.94219556,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"44","issue":"1","first_page":"179","last_page":"186"},"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9699000120162964,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9599000215530396,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.7519538998603821},{"id":"https://openalex.org/keywords/partition-coefficient","display_name":"Partition coefficient","score":0.7096008062362671},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6851509809494019},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.6082289218902588},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5909345746040344},{"id":"https://openalex.org/keywords/correlation","display_name":"Correlation","score":0.5795579552650452},{"id":"https://openalex.org/keywords/partition","display_name":"Partition (number theory)","score":0.5236822366714478},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.47411850094795227},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.22764301300048828},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.20362386107444763},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1973317563533783},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.10462498664855957},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.1038358211517334}],"concepts":[{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.7519538998603821},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.7096008062362671},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6851509809494019},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.6082289218902588},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5909345746040344},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.5795579552650452},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.5236822366714478},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.47411850094795227},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.22764301300048828},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.20362386107444763},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1973317563533783},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.10462498664855957},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.1038358211517334},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci034200g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034200g","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},{"id":"pmid:14741026","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14741026","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8299999833106995,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W565730825","https://openalex.org/W582668607","https://openalex.org/W1488799823","https://openalex.org/W1601104195","https://openalex.org/W1974697910","https://openalex.org/W1986153783","https://openalex.org/W1998470244","https://openalex.org/W2021933655","https://openalex.org/W2031385895","https://openalex.org/W2038594035","https://openalex.org/W2048312836","https://openalex.org/W2048768214","https://openalex.org/W2050810479","https://openalex.org/W2056823697","https://openalex.org/W2057279049","https://openalex.org/W2061650979","https://openalex.org/W2069017972","https://openalex.org/W2077535359","https://openalex.org/W2080576711","https://openalex.org/W2083554903","https://openalex.org/W2109872122","https://openalex.org/W2111214125","https://openalex.org/W2158238012","https://openalex.org/W2228653336","https://openalex.org/W4206507674","https://openalex.org/W4241599251","https://openalex.org/W4247439124"],"related_works":["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","https://openalex.org/W2026843845"],"abstract_inverted_index":{"The":[0,109],"optimization":[1,116],"of":[2,15,18,36,56,70,78,82,102,106,114,117],"correlation":[3,119],"weights":[4,120],"scheme":[5,121],"was":[6],"applied":[7],"to":[8,91],"model":[9],"lipid-water":[10],"partition":[11],"coefficient":[12],"(log":[13],"P)":[14],"two":[16],"sets":[17,38,73],"diverse":[19],"functional":[20],"aliphatic":[21],"and":[22,50],"aromatic":[23],"compounds.":[24],"In":[25],"both":[26,97],"cases,":[27,98],"the":[28,34,44,54,61,68,71,83,103,107,115],"optimized":[29,62],"descriptors":[30,64],"formulated":[31,65],"based":[32,66],"on":[33,67],"data":[35,69],"training":[37,46,72,85],"generated":[39],"statistically":[40],"acceptable":[41],"relations":[42,55],"for":[43,76],"corresponding":[45,84],"sets,":[47,49,86],"test":[48],"combined":[51],"sets.":[52],"When":[53],"log":[57,79],"P":[58,80],"values":[59,81,88],"with":[60],"molecular":[63],"were":[74,89],"used":[75],"calculation":[77],"rpred2":[87],"found":[90],"be":[92],"satisfactory":[93],"(above":[94],"0.99)":[95],"in":[96,122],"which":[99],"is":[100],"indicative":[101],"predictive":[104],"potential":[105,113],"scheme.":[108],"results":[110],"indicate":[111],"promising":[112],"a":[118],"modeling":[123],"studies.":[124]},"counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
