{"id":"https://openalex.org/W2030106219","doi":"https://doi.org/10.1021/ci800240m","title":"3D QSAR/CoMFA and CoMSIA Studies on Antileukemic Steroidal Esters Coupled with Conformationally Flexible Nitrogen Mustards","display_name":"3D QSAR/CoMFA and CoMSIA Studies on Antileukemic Steroidal Esters Coupled with Conformationally Flexible Nitrogen Mustards","publication_year":2008,"publication_date":"2008-10-28","ids":{"openalex":"https://openalex.org/W2030106219","doi":"https://doi.org/10.1021/ci800240m","mag":"2030106219","pmid":"https://pubmed.ncbi.nlm.nih.gov/18954137"},"language":"en","primary_location":{"id":"doi:10.1021/ci800240m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800240m","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/A5048443568","display_name":"Agnes Kapou","orcid":null},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]},{"id":"https://openalex.org/I200777214","display_name":"National and Kapodistrian University of Athens","ror":"https://ror.org/04gnjpq42","country_code":"GR","type":"education","lineage":["https://openalex.org/I200777214"]},{"id":"https://openalex.org/I174878644","display_name":"University of Patras","ror":"https://ror.org/017wvtq80","country_code":"GR","type":"education","lineage":["https://openalex.org/I174878644"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Agnes Kapou","raw_affiliation_strings":["Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece","institution_ids":["https://openalex.org/I4210127711","https://openalex.org/I174878644","https://openalex.org/I200777214"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009885330","display_name":"Nikolas\u2010P. Benetis","orcid":null},"institutions":[{"id":"https://openalex.org/I174878644","display_name":"University of Patras","ror":"https://ror.org/017wvtq80","country_code":"GR","type":"education","lineage":["https://openalex.org/I174878644"]},{"id":"https://openalex.org/I200777214","display_name":"National and Kapodistrian University of Athens","ror":"https://ror.org/04gnjpq42","country_code":"GR","type":"education","lineage":["https://openalex.org/I200777214"]},{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Nikolas-P. Benetis","raw_affiliation_strings":["Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece","institution_ids":["https://openalex.org/I4210127711","https://openalex.org/I174878644","https://openalex.org/I200777214"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080235407","display_name":"Serdar Durda\u011f\u0131","orcid":"https://orcid.org/0000-0002-0426-0905"},"institutions":[{"id":"https://openalex.org/I200777214","display_name":"National and Kapodistrian University of Athens","ror":"https://ror.org/04gnjpq42","country_code":"GR","type":"education","lineage":["https://openalex.org/I200777214"]},{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]},{"id":"https://openalex.org/I174878644","display_name":"University of Patras","ror":"https://ror.org/017wvtq80","country_code":"GR","type":"education","lineage":["https://openalex.org/I174878644"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Serdar Durdagi","raw_affiliation_strings":["Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece","institution_ids":["https://openalex.org/I4210127711","https://openalex.org/I174878644","https://openalex.org/I200777214"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018215782","display_name":"Sotiris S. Nikolaropoulos","orcid":"https://orcid.org/0000-0002-3871-6886"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]},{"id":"https://openalex.org/I200777214","display_name":"National and Kapodistrian University of Athens","ror":"https://ror.org/04gnjpq42","country_code":"GR","type":"education","lineage":["https://openalex.org/I200777214"]},{"id":"https://openalex.org/I174878644","display_name":"University of Patras","ror":"https://ror.org/017wvtq80","country_code":"GR","type":"education","lineage":["https://openalex.org/I174878644"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Sotiris Nikolaropoulos","raw_affiliation_strings":["Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece","institution_ids":["https://openalex.org/I4210127711","https://openalex.org/I174878644","https://openalex.org/I200777214"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5009553458","display_name":"Thomas Mavromoustakos","orcid":"https://orcid.org/0000-0001-5309-992X"},"institutions":[{"id":"https://openalex.org/I174878644","display_name":"University of Patras","ror":"https://ror.org/017wvtq80","country_code":"GR","type":"education","lineage":["https://openalex.org/I174878644"]},{"id":"https://openalex.org/I200777214","display_name":"National and Kapodistrian University of Athens","ror":"https://ror.org/04gnjpq42","country_code":"GR","type":"education","lineage":["https://openalex.org/I200777214"]},{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Thomas Mavromoustakos","raw_affiliation_strings":["Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University of Patras, 26500 Rio, Patras, Greece, Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, 11635 Athens, Greece, Department of Biology Chemistry and Pharmacy, Freie Universit\u00e4t Berlin, Takustrasse 3, 14195 Berlin, Germany, and Department of Chemistry, University of Athens, Zographou, 15784 Athens, Greece","institution_ids":["https://openalex.org/I4210127711","https://openalex.org/I174878644","https://openalex.org/I200777214"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5048443568"],"corresponding_institution_ids":["https://openalex.org/I174878644","https://openalex.org/I200777214","https://openalex.org/I4210127711"],"apc_list":null,"apc_paid":null,"fwci":0.5592,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.66903295,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"48","issue":"11","first_page":"2254","last_page":"2264"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.996999979019165,"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"}},"topics":[{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.996999979019165,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9961000084877014,"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/T13160","display_name":"Synthesis and Biological Evaluation","score":0.9890000224113464,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.8235645294189453},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.79877769947052},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6863012313842773},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.6689896583557129},{"id":"https://openalex.org/keywords/potency","display_name":"Potency","score":0.5098101496696472},{"id":"https://openalex.org/keywords/bioavailability","display_name":"Bioavailability","score":0.4947935938835144},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.4868399500846863},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.16492903232574463},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15812835097312927},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.14204469323158264},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.10341626405715942},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08918380737304688}],"concepts":[{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.8235645294189453},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.79877769947052},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6863012313842773},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.6689896583557129},{"id":"https://openalex.org/C57992300","wikidata":"https://www.wikidata.org/wiki/Q2066956","display_name":"Potency","level":3,"score":0.5098101496696472},{"id":"https://openalex.org/C181389837","wikidata":"https://www.wikidata.org/wiki/Q461809","display_name":"Bioavailability","level":2,"score":0.4947935938835144},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.4868399500846863},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.16492903232574463},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15812835097312927},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.14204469323158264},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.10341626405715942},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08918380737304688}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005260","descriptor_name":"Female","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005260","descriptor_name":"Female","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005260","descriptor_name":"Female","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007938","descriptor_name":"Leukemia","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D007938","descriptor_name":"Leukemia","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D007938","descriptor_name":"Leukemia","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D008297","descriptor_name":"Male","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008297","descriptor_name":"Male","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008297","descriptor_name":"Male","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008807","descriptor_name":"Mice, Inbred BALB C","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008807","descriptor_name":"Mice, Inbred BALB C","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008807","descriptor_name":"Mice, Inbred BALB C","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009588","descriptor_name":"Nitrogen Mustard Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":"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":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci800240m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800240m","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:18954137","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18954137","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:http://helios-eie.ekt.gr:10442/12411","is_oa":false,"landing_page_url":"http://hdl.handle.net/10442/12411","pdf_url":null,"source":{"id":"https://openalex.org/S4306402248","display_name":"National Hellenic Research Foundation Helios Repository (National Hellenic Research Foundation)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210127711","host_organization_name":"National Hellenic Research Foundation","host_organization_lineage":["https://openalex.org/I4210127711"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321917","display_name":"General Secretariat for Research and Technology","ror":"https://ror.org/04yeh8h63"},{"id":"https://openalex.org/F4320333067","display_name":"Sixth Framework Programme","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W155666245","https://openalex.org/W1965952361","https://openalex.org/W1967841713","https://openalex.org/W1973269398","https://openalex.org/W1981263113","https://openalex.org/W1985236584","https://openalex.org/W1992547022","https://openalex.org/W2000903681","https://openalex.org/W2001310212","https://openalex.org/W2006074899","https://openalex.org/W2008209976","https://openalex.org/W2012464412","https://openalex.org/W2026610312","https://openalex.org/W2032753172","https://openalex.org/W2044487946","https://openalex.org/W2044489302","https://openalex.org/W2054285954","https://openalex.org/W2063060349","https://openalex.org/W2071312729","https://openalex.org/W2081459557","https://openalex.org/W2084592696","https://openalex.org/W2131369376","https://openalex.org/W2321853133","https://openalex.org/W2413019963","https://openalex.org/W2414087771","https://openalex.org/W2414109487","https://openalex.org/W2462538692","https://openalex.org/W4230786271","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W4294723901","https://openalex.org/W3189652131","https://openalex.org/W4310690213","https://openalex.org/W2046280088","https://openalex.org/W1965238818","https://openalex.org/W2908740012"],"abstract_inverted_index":{"Thirty-eight":[0],"antileukemic":[1,33,54,141],"steroidal":[2,77,110,119,160],"esters":[3],"possessing":[4],"conformationally":[5],"flexible":[6],"nitrogen":[7,48],"mustards":[8,49],"were":[9,18],"studied,":[10],"and":[11,15,29,41,50,59,70,129,156],"the":[12,24,30,57,67,71,76,80,90,93,96,100,103,109,118,121,153,159],"3D":[13],"QSAR/CoMFA":[14],"CoMSIA":[16,60],"methodologies":[17],"applied":[19],"in":[20,31,75,126],"order":[21],"to":[22,46,133],"derive":[23],"correlation":[25],"between":[26],"their":[27,84],"structure":[28],"vivo":[32],"activity.":[34,116,138],"These":[35],"compounds":[36,166],"show":[37],"significantly":[38],"reduced":[39],"toxicity":[40],"possibly":[42],"increased":[43,115],"bioavailability":[44],"compared":[45],"free":[47],"therefore":[51],"constitute":[52],"potent":[53],"drugs.":[55],"Both":[56],"CoMFA":[58],"studies":[61],"gave":[62],"similar":[63],"results":[64],"indicating":[65],"that":[66,92],"steric":[68],"effect":[69],"hydrophobic/hydrophilic":[72],"balance":[73],"especially":[74],"part":[78,98],"of":[79,95,99,105,108,123,140,158],"molecules":[81],"probably":[82],"determined":[83],"bioactivity.":[85,178],"Of":[86],"paramount":[87],"interest":[88],"is":[89,143],"observation":[91],"orientation":[94],"alkylating":[97],"SMEs":[101,175],"toward":[102],"surface":[104],"ring":[106],"B":[107,128],"skeleton":[111],"was":[112,131],"related":[113],"with":[114,176],"Concerning":[117],"part,":[120],"presence":[122],"hydrophobic":[124],"groups":[125,149],"rings":[127],"D":[130],"found":[132],"be":[134],"important":[135],"for":[136,173],"enhanced":[137],"Enhancement":[139],"potency":[142],"further":[144],"observed":[145],"if":[146],"hydrophilic/H-bond":[147],"acceptor":[148],"are":[150],"present":[151],"at":[152],"positions":[154],"7":[155],"17":[157],"skeleton.":[161],"Leapfrog":[162],"simulations":[163],"provided":[164],"novel":[165],"which":[167],"lead":[168],"our":[169],"future":[170],"synthetic":[171],"endeavor":[172],"obtaining":[174],"optimum":[177]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-05-05T08:41:31.759640","created_date":"2025-10-10T00:00:00"}
