{"id":"https://openalex.org/W1987096585","doi":"https://doi.org/10.1021/ci000160u","title":"Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures","display_name":"Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures","publication_year":2001,"publication_date":"2001-06-16","ids":{"openalex":"https://openalex.org/W1987096585","doi":"https://doi.org/10.1021/ci000160u","mag":"1987096585"},"language":"en","primary_location":{"id":"doi:10.1021/ci000160u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci000160u","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"],"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/A5110623169","display_name":"Llu\u0131\u0301s Amat","orcid":null},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Llu\u00eds Amat","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, Catalonia, 17071 Spain","Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, Catalonia, 17071 Spain","institution_ids":["https://openalex.org/I251424209"]},{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061324211","display_name":"Emili Besal\u00fa","orcid":"https://orcid.org/0000-0003-0093-5714"},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Emili Besal\u00fa","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, Catalonia, 17071 Spain","Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, Catalonia, 17071 Spain","institution_ids":["https://openalex.org/I251424209"]},{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015514236","display_name":"Ramon Carb\u00f3\u2010Dorca","orcid":"https://orcid.org/0000-0002-9219-0686"},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Ramon Carb\u00f3-Dorca","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, Catalonia, 17071 Spain","Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, Catalonia, 17071 Spain","institution_ids":["https://openalex.org/I251424209"]},{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089960786","display_name":"Robert Ponec","orcid":"https://orcid.org/0000-0003-4851-9066"},"institutions":[{"id":"https://openalex.org/I4210118944","display_name":"Czech Academy of Sciences, Institute of Chemical Process Fundamentals","ror":"https://ror.org/02acv3g39","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210118944"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Robert Ponec","raw_affiliation_strings":["Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 165 02, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 165 02, Czech Republic","institution_ids":["https://openalex.org/I4210118944"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5110623169"],"corresponding_institution_ids":["https://openalex.org/I251424209"],"apc_list":null,"apc_paid":null,"fwci":4.0352,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.93409073,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"41","issue":"4","first_page":"978","last_page":"991"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9936000108718872,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9865999817848206,"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9197124242782593},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.8835029602050781},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.6126206517219543},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5556410551071167},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.5380200147628784},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.5259071588516235},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.49833035469055176},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4379343092441559},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.4288327097892761},{"id":"https://openalex.org/keywords/measure","display_name":"Measure (data warehouse)","score":0.42429760098457336},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.37464502453804016},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.35715097188949585},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3458406329154968},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3421708941459656},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3252165913581848},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3199591338634491},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.31577926874160767},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.18559175729751587},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12243238091468811}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9197124242782593},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.8835029602050781},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6126206517219543},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5556410551071167},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.5380200147628784},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.5259071588516235},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.49833035469055176},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4379343092441559},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.4288327097892761},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.42429760098457336},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37464502453804016},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.35715097188949585},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3458406329154968},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3421708941459656},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3252165913581848},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3199591338634491},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.31577926874160767},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.18559175729751587},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12243238091468811},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","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/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci000160u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci000160u","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"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.5,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1490319467","https://openalex.org/W1520346077","https://openalex.org/W1524873219","https://openalex.org/W1524878541","https://openalex.org/W1549438041","https://openalex.org/W1550381457","https://openalex.org/W1965895386","https://openalex.org/W1966309719","https://openalex.org/W1966480733","https://openalex.org/W1970968030","https://openalex.org/W1973038589","https://openalex.org/W1982727795","https://openalex.org/W1988598875","https://openalex.org/W1995229172","https://openalex.org/W1998096248","https://openalex.org/W1998194343","https://openalex.org/W1998351517","https://openalex.org/W1998932163","https://openalex.org/W2005051528","https://openalex.org/W2024322668","https://openalex.org/W2026610312","https://openalex.org/W2030724962","https://openalex.org/W2031264899","https://openalex.org/W2033593318","https://openalex.org/W2035140261","https://openalex.org/W2054106194","https://openalex.org/W2056662641","https://openalex.org/W2063060349","https://openalex.org/W2063121451","https://openalex.org/W2064098143","https://openalex.org/W2067276647","https://openalex.org/W2071851147","https://openalex.org/W2075454202","https://openalex.org/W2076368829","https://openalex.org/W2080653934","https://openalex.org/W2081117367","https://openalex.org/W2087059422","https://openalex.org/W2093689439","https://openalex.org/W2104349532","https://openalex.org/W2109324847","https://openalex.org/W2114616098","https://openalex.org/W2166036342","https://openalex.org/W2495796949","https://openalex.org/W2564640715","https://openalex.org/W4235643989","https://openalex.org/W4244971048","https://openalex.org/W4248654223"],"related_works":["https://openalex.org/W2059558045","https://openalex.org/W2314430254","https://openalex.org/W2021051369","https://openalex.org/W2333220762","https://openalex.org/W2225633491","https://openalex.org/W2002578321","https://openalex.org/W2001552790","https://openalex.org/W2033669961","https://openalex.org/W2148009427","https://openalex.org/W1518515965"],"abstract_inverted_index":{"A":[0],"novel":[1],"approach":[2],"to":[3,28,31,66,72,110,122],"construct":[4],"theoretical":[5,22,100],"QSAR":[6,93,101,129],"models":[7,102,130],"is":[8,50,131],"proposed.":[9,133],"This":[10],"technique,":[11],"based":[12,103],"on":[13,104],"the":[14,26,33,36,45,48,55,61,67,80,105,124],"systematic":[15],"use":[16],"of":[17,35,39,47,57,69,82,127],"quantum":[18],"similarity":[19],"measures":[20],"as":[21,88],"molecular":[23],"descriptors,":[24],"opens":[25],"possibility":[27],"localize":[29],"and":[30],"identify":[32],"position":[34],"bioactive":[37],"part":[38],"drug":[40],"molecules":[41,78],"in":[42,92],"situations,":[43],"where":[44],"nature":[46],"pharmacophore":[49],"not":[51],"known.":[52],"To":[53],"test":[54],"reliability":[56],"this":[58],"new":[59,120],"approach,":[60],"method":[62,121],"has":[63,96],"been":[64,97],"applied":[65],"study":[68],"steroids":[70],"binding":[71],"corticosteroid-binding":[73],"human":[74],"globulin.":[75],"The":[76],"studied":[77],"involved":[79],"set":[81,91],"31":[83],"Cramer's":[84],"steroids,":[85],"often":[86],"used":[87],"a":[89,119],"benchmark":[90],"studies.":[94],"It":[95],"shown":[98],"that":[99],"present":[106],"procedure":[107],"are":[108],"superior":[109],"those":[111],"derived":[112],"from":[113],"alternative":[114],"existing":[115],"approaches.":[116],"In":[117],"addition,":[118],"measure":[123],"statistical":[125],"significance":[126],"multiparameter":[128],"also":[132]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}