{"id":"https://openalex.org/W2012461776","doi":"https://doi.org/10.1021/ci034027o","title":"FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique:\u2009 Validation Using a Benchmark Steroid Data Set","display_name":"FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique:\u2009 Validation Using a Benchmark Steroid Data Set","publication_year":2003,"publication_date":"2003-08-27","ids":{"openalex":"https://openalex.org/W2012461776","doi":"https://doi.org/10.1021/ci034027o","mag":"2012461776","pmid":"https://pubmed.ncbi.nlm.nih.gov/14632424"},"language":"en","primary_location":{"id":"doi:10.1021/ci034027o","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034027o","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/A5113681858","display_name":"Samuli\u2010Petrus Korhonen","orcid":null},"institutions":[{"id":"https://openalex.org/I175532246","display_name":"University of Eastern Finland","ror":"https://ror.org/00cyydd11","country_code":"FI","type":"education","lineage":["https://openalex.org/I175532246"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Samuli-Petrus Korhonen","raw_affiliation_strings":["Department of Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, KUOPIO, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, KUOPIO, Finland","institution_ids":["https://openalex.org/I175532246"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111596553","display_name":"Kari Tuppurainen","orcid":null},"institutions":[{"id":"https://openalex.org/I175532246","display_name":"University of Eastern Finland","ror":"https://ror.org/00cyydd11","country_code":"FI","type":"education","lineage":["https://openalex.org/I175532246"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Kari Tuppurainen","raw_affiliation_strings":["Department of Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, KUOPIO, Finland","Department of Chemistry , University of Kuopio , P.O. Box 1627, FIN-70211, Kuopio, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, KUOPIO, Finland","institution_ids":["https://openalex.org/I175532246"]},{"raw_affiliation_string":"Department of Chemistry , University of Kuopio , P.O. Box 1627, FIN-70211, Kuopio, Finland","institution_ids":["https://openalex.org/I175532246"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077159639","display_name":"Reino Laatikainen","orcid":null},"institutions":[{"id":"https://openalex.org/I175532246","display_name":"University of Eastern Finland","ror":"https://ror.org/00cyydd11","country_code":"FI","type":"education","lineage":["https://openalex.org/I175532246"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Reino Laatikainen","raw_affiliation_strings":["Department of Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, KUOPIO, Finland","Department of Chemistry , University of Kuopio , P.O. Box 1627, FIN-70211, Kuopio, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, KUOPIO, Finland","institution_ids":["https://openalex.org/I175532246"]},{"raw_affiliation_string":"Department of Chemistry , University of Kuopio , P.O. Box 1627, FIN-70211, Kuopio, Finland","institution_ids":["https://openalex.org/I175532246"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5067083271","display_name":"Mikael Per\u00e4kyl\u00e4","orcid":null},"institutions":[{"id":"https://openalex.org/I175532246","display_name":"University of Eastern Finland","ror":"https://ror.org/00cyydd11","country_code":"FI","type":"education","lineage":["https://openalex.org/I175532246"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Mikael Per\u00e4kyl\u00e4","raw_affiliation_strings":["Department of Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, KUOPIO, Finland","Department of Chemistry , University of Kuopio , P.O. Box 1627, FIN-70211, Kuopio, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, KUOPIO, Finland","institution_ids":["https://openalex.org/I175532246"]},{"raw_affiliation_string":"Department of Chemistry , University of Kuopio , P.O. Box 1627, FIN-70211, Kuopio, Finland","institution_ids":["https://openalex.org/I175532246"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.548,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.89282092,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"43","issue":"6","first_page":"1780","last_page":"1793"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9991999864578247,"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/T11881","display_name":"Crystallization and Solubility Studies","score":0.9819999933242798,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/superimposition","display_name":"Superimposition","score":0.6195236444473267},{"id":"https://openalex.org/keywords/superposition-principle","display_name":"Superposition principle","score":0.5763317346572876},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.46244698762893677},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4517010748386383},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.41192498803138733},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3853502869606018},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.36588162183761597},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3613821864128113},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.32529008388519287},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2872444689273834},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.25037041306495667},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.14567813277244568},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.10535392165184021}],"concepts":[{"id":"https://openalex.org/C143874112","wikidata":"https://www.wikidata.org/wiki/Q7643452","display_name":"Superimposition","level":2,"score":0.6195236444473267},{"id":"https://openalex.org/C27753989","wikidata":"https://www.wikidata.org/wiki/Q284885","display_name":"Superposition principle","level":2,"score":0.5763317346572876},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.46244698762893677},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4517010748386383},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41192498803138733},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3853502869606018},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.36588162183761597},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3613821864128113},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.32529008388519287},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2872444689273834},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.25037041306495667},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.14567813277244568},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.10535392165184021},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"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":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013698","descriptor_name":"Templates, Genetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013698","descriptor_name":"Templates, Genetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013698","descriptor_name":"Templates, Genetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015723","descriptor_name":"Gene Library","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015723","descriptor_name":"Gene Library","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015723","descriptor_name":"Gene Library","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019992","descriptor_name":"Databases as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019992","descriptor_name":"Databases as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019992","descriptor_name":"Databases as Topic","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":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci034027o","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034027o","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:14632424","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14632424","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":0.5600000023841858,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1520346077","https://openalex.org/W1524873219","https://openalex.org/W1531401772","https://openalex.org/W1536679477","https://openalex.org/W1548069444","https://openalex.org/W1573940592","https://openalex.org/W1966089218","https://openalex.org/W1966309719","https://openalex.org/W1970202530","https://openalex.org/W1970949739","https://openalex.org/W1970968030","https://openalex.org/W1971458166","https://openalex.org/W1973038589","https://openalex.org/W1984811139","https://openalex.org/W1987096585","https://openalex.org/W1998351517","https://openalex.org/W1998932163","https://openalex.org/W2006690943","https://openalex.org/W2009324105","https://openalex.org/W2012342139","https://openalex.org/W2015596806","https://openalex.org/W2016683905","https://openalex.org/W2022061287","https://openalex.org/W2024812492","https://openalex.org/W2026610312","https://openalex.org/W2026797273","https://openalex.org/W2026971347","https://openalex.org/W2037730130","https://openalex.org/W2039455492","https://openalex.org/W2040459007","https://openalex.org/W2048401278","https://openalex.org/W2056593372","https://openalex.org/W2058222310","https://openalex.org/W2059899216","https://openalex.org/W2066273100","https://openalex.org/W2066804401","https://openalex.org/W2068182031","https://openalex.org/W2071842718","https://openalex.org/W2075016969","https://openalex.org/W2075454202","https://openalex.org/W2080653934","https://openalex.org/W2133093451","https://openalex.org/W2144659448","https://openalex.org/W2154828318","https://openalex.org/W2166036342","https://openalex.org/W2315911157","https://openalex.org/W2503993098","https://openalex.org/W4244971048"],"related_works":["https://openalex.org/W1065848034","https://openalex.org/W3105418574","https://openalex.org/W2105308189","https://openalex.org/W277047599","https://openalex.org/W2883861955","https://openalex.org/W2086163020","https://openalex.org/W2918434324","https://openalex.org/W2415495027","https://openalex.org/W3021868057","https://openalex.org/W3202145981"],"abstract_inverted_index":{"The":[0],"Flexible":[1],"Ligand":[2,60],"Unified":[3],"Force":[4],"Field":[5],"(FLUFF)":[6],"is":[7,79,147],"a":[8,14,27],"molecular":[9,160],"mechanistic":[10],"superposition":[11],"algorithm":[12],"utilizing":[13],"template":[15,37,76],"structure,":[16],"on":[17],"top":[18],"of":[19,66,74,97,111,140,158],"which":[20,32,46,86],"the":[21,33,36,42,53,64,67,75,82,88,93,98,105,115,145],"ligand(s)":[22],"are":[23,38],"superimposed.":[24],"FLUFF":[25],"enables":[26],"flexible":[28],"semiautomatic":[29],"superimposition":[30],"in":[31,152,156],"ligand":[34,78],"and":[35,69,77,95,142,155],"allowed":[39],"to":[40,51,92,121,136],"seek":[41],"best":[43],"common":[44],"conformation,":[45],"can":[47],"then":[48],"be":[49],"used":[50],"predict":[52],"biological":[54],"activity":[55],"by":[56],"Boundless":[57],"Adaptive":[58],"Localized":[59],"(BALL).":[61],"In":[62],"BALL,":[63],"similarity":[65],"electrostatic":[68],"van":[70],"der":[71],"Waals":[72],"volumes":[73],"evaluated":[80],"using":[81,104],"template-based":[83],"coordinate":[84,100],"system":[85],"makes":[87],"FLUFF-BALL":[89,116,146],"invariant":[90],"as":[91],"rotations":[94],"translations":[96],"global":[99],"system.":[101],"When":[102],"tested":[103],"CBG":[106],"(corticosteroid":[107],"binding":[108],"globulin)":[109],"affinities":[110],"31":[112],"benchmark":[113],"steroids,":[114],"technique":[117],"produced":[118],"results":[119],"comparable":[120],"standard":[122],"3D-QSAR":[123],"methods.":[124],"Supplementary":[125],"test":[126],"calculations":[127],"were":[128],"performed":[129],"with":[130],"five":[131],"additional":[132],"data":[133],"sets.":[134],"Due":[135],"its":[137],"high":[138,143],"level":[139],"automation":[141],"throughput,":[144],"highly":[148],"suitable":[149],"for":[150],"use":[151],"drug":[153],"design":[154],"scanning":[157],"large":[159],"libraries.":[161]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
