{"id":"https://openalex.org/W2093868665","doi":"https://doi.org/10.1021/ci9502459","title":"Quantum Pharmacological Analysis of Structure\u2212Activity Relationships for Mefloquine Antimalarial Drugs Using Optimal Transformations","display_name":"Quantum Pharmacological Analysis of Structure\u2212Activity Relationships for Mefloquine Antimalarial Drugs Using Optimal Transformations","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W2093868665","doi":"https://doi.org/10.1021/ci9502459","mag":"2093868665","pmid":"https://pubmed.ncbi.nlm.nih.gov/8576287"},"language":"en","primary_location":{"id":"doi:10.1021/ci9502459","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9502459","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/A5085846683","display_name":"Vu Nguyen\u2010Cong","orcid":null},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Vu Nguyen-Cong","raw_affiliation_strings":["Institute for General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025375284","display_name":"Bernd M. Rode","orcid":null},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Bernd M. Rode","raw_affiliation_strings":["Institute for General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I190249584"],"apc_list":null,"apc_paid":null,"fwci":0.9834,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.77397123,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"36","issue":"1","first_page":"114","last_page":"117"},"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":0.9933000206947327,"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/T10274","display_name":"Synthesis and biological activity","score":0.9923999905586243,"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/mefloquine","display_name":"Mefloquine","score":0.850540041923523},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7730914354324341},{"id":"https://openalex.org/keywords/cndo/2","display_name":"CNDO/2","score":0.7084521055221558},{"id":"https://openalex.org/keywords/partial-least-squares-regression","display_name":"Partial least squares regression","score":0.6521944403648376},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5342409014701843},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.48889294266700745},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44887781143188477},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.44339895248413086},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.38640207052230835},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3702794313430786},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.32627058029174805},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11821877956390381},{"id":"https://openalex.org/keywords/malaria","display_name":"Malaria","score":0.11095261573791504},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1085081696510315},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.07683855295181274},{"id":"https://openalex.org/keywords/plasmodium-falciparum","display_name":"Plasmodium falciparum","score":0.07078900933265686}],"concepts":[{"id":"https://openalex.org/C2777199930","wikidata":"https://www.wikidata.org/wiki/Q736270","display_name":"Mefloquine","level":4,"score":0.850540041923523},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7730914354324341},{"id":"https://openalex.org/C95306019","wikidata":"https://www.wikidata.org/wiki/Q200","display_name":"CNDO/2","level":3,"score":0.7084521055221558},{"id":"https://openalex.org/C22354355","wikidata":"https://www.wikidata.org/wiki/Q422009","display_name":"Partial least squares regression","level":2,"score":0.6521944403648376},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5342409014701843},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.48889294266700745},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44887781143188477},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.44339895248413086},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.38640207052230835},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3702794313430786},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.32627058029174805},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11821877956390381},{"id":"https://openalex.org/C2778048844","wikidata":"https://www.wikidata.org/wiki/Q12156","display_name":"Malaria","level":2,"score":0.11095261573791504},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1085081696510315},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.07683855295181274},{"id":"https://openalex.org/C2778371730","wikidata":"https://www.wikidata.org/wiki/Q311383","display_name":"Plasmodium falciparum","level":3,"score":0.07078900933265686},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.0}],"mesh":[{"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":"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":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","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":"D008288","descriptor_name":"Malaria","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D008288","descriptor_name":"Malaria","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D008288","descriptor_name":"Malaria","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D010961","descriptor_name":"Plasmodium","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D010961","descriptor_name":"Plasmodium","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D010961","descriptor_name":"Plasmodium","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015767","descriptor_name":"Mefloquine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci9502459","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9502459","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:8576287","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/8576287","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":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.49000000953674316,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W219251239","https://openalex.org/W2023306209","https://openalex.org/W2031082832","https://openalex.org/W2032451134","https://openalex.org/W2033801097","https://openalex.org/W2048594415","https://openalex.org/W2050397496","https://openalex.org/W2063060349","https://openalex.org/W2112081648","https://openalex.org/W2159765769","https://openalex.org/W2166446427","https://openalex.org/W2766040292","https://openalex.org/W4234616979","https://openalex.org/W4298365437"],"related_works":["https://openalex.org/W1978168759","https://openalex.org/W3163861970","https://openalex.org/W2806550923","https://openalex.org/W2059171141","https://openalex.org/W220484113","https://openalex.org/W2093868665","https://openalex.org/W608055023","https://openalex.org/W4382584195","https://openalex.org/W2914412922","https://openalex.org/W2043415692"],"abstract_inverted_index":{"Optimal":[0],"nonlinear":[1],"transformations":[2],"provided":[3],"by":[4,36],"alternating":[5],"conditional":[6],"expectations":[7],"(ACE)":[8],"method":[9,61],"are":[10],"used":[11],"to":[12,51],"study":[13],"the":[14,42,82],"relationship":[15],"between":[16],"electronic":[17,29],"structure":[18,30],"and":[19,24,56,74,80],"antimalarial":[20],"activity":[21,84],"of":[22,31,44,85],"mefloquine":[23],"its":[25],"substituted":[26],"derivatives.":[27],"The":[28,65],"these":[32],"molecules":[33],"is":[34,62],"featured":[35],"atomic":[37],"net":[38],"charges":[39],"evaluated":[40],"on":[41],"basis":[43],"CNDO/2":[45],"molecular":[46],"orbital":[47],"calculations.":[48],"A":[49],"comparison":[50],"multiple":[52],"linear":[53],"regression":[54],"(MLR)":[55],"partial":[57],"least":[58],"squares":[59],"(PLS)":[60],"also":[63],"included.":[64],"results":[66],"show":[67],"that":[68],"ACE":[69],"can":[70],"be":[71],"a":[72],"useful":[73],"well-suited":[75],"technique":[76],"for":[77],"establishing":[78],"QSAR":[79],"predicting":[81],"pharmacological":[83],"compounds.":[86]},"counts_by_year":[{"year":2016,"cited_by_count":1}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}
