{"id":"https://openalex.org/W1801054344","doi":"https://doi.org/10.3233/ida-130581","title":"Comparative analysis of the use of chemoinformatics-based and substructure-based descriptors for quantitative structure-activity relationship (QSAR) modeling","display_name":"Comparative analysis of the use of chemoinformatics-based and substructure-based descriptors for quantitative structure-activity relationship (QSAR) modeling","publication_year":2013,"publication_date":"2013-04-17","ids":{"openalex":"https://openalex.org/W1801054344","doi":"https://doi.org/10.3233/ida-130581","mag":"1801054344"},"language":"en","primary_location":{"id":"doi:10.3233/ida-130581","is_oa":false,"landing_page_url":"https://doi.org/10.3233/ida-130581","pdf_url":null,"source":{"id":"https://openalex.org/S2498839158","display_name":"Intelligent Data Analysis","issn_l":"1088-467X","issn":["1088-467X","1571-4128"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Intelligent Data Analysis","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/A5053170002","display_name":"Thashmee Karunaratne","orcid":"https://orcid.org/0000-0002-6854-785X"},"institutions":[{"id":"https://openalex.org/I161593684","display_name":"Stockholm University","ror":"https://ror.org/05f0yaq80","country_code":"SE","type":"education","lineage":["https://openalex.org/I161593684"]},{"id":"https://openalex.org/I4210160701","display_name":"Kista Photonics Research Center","ror":"https://ror.org/05j59av97","country_code":"SE","type":"facility","lineage":["https://openalex.org/I4210160701"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Thashmee Karunaratne","raw_affiliation_strings":["Department of Computer and Systems Sciences, Stockholm University, Kista, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Computer and Systems Sciences, Stockholm University, Kista, Sweden","institution_ids":["https://openalex.org/I4210160701","https://openalex.org/I161593684"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033008105","display_name":"Henrik Bostr\u00f6m","orcid":"https://orcid.org/0000-0001-8382-0300"},"institutions":[{"id":"https://openalex.org/I161593684","display_name":"Stockholm University","ror":"https://ror.org/05f0yaq80","country_code":"SE","type":"education","lineage":["https://openalex.org/I161593684"]},{"id":"https://openalex.org/I4210160701","display_name":"Kista Photonics Research Center","ror":"https://ror.org/05j59av97","country_code":"SE","type":"facility","lineage":["https://openalex.org/I4210160701"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Henrik Bostr\u00f6m","raw_affiliation_strings":["Department of Computer and Systems Sciences, Stockholm University, Kista, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Computer and Systems Sciences, Stockholm University, Kista, Sweden","institution_ids":["https://openalex.org/I4210160701","https://openalex.org/I161593684"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5067014994","display_name":"Ulf Norinder","orcid":"https://orcid.org/0000-0003-3107-331X"},"institutions":[{"id":"https://openalex.org/I133593841","display_name":"Lundbeck (Denmark)","ror":"https://ror.org/0564cd633","country_code":"DK","type":"company","lineage":["https://openalex.org/I133593841"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]},{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["DK","SE"],"is_corresponding":false,"raw_author_name":"Ulf Norinder","raw_affiliation_strings":["AstraZeneca Research and Development, S\u00f6dert\u00e4lje, Sweden","Department of Computational Chemistry, H. Lundbeck A/S, Valby, Denmark","Department of Pharmacy, Uppsala University, Uppsala, Sweden"],"affiliations":[{"raw_affiliation_string":"AstraZeneca Research and Development, S\u00f6dert\u00e4lje, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Department of Computational Chemistry, H. Lundbeck A/S, Valby, Denmark","institution_ids":["https://openalex.org/I133593841"]},{"raw_affiliation_string":"Department of Pharmacy, Uppsala University, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5053170002"],"corresponding_institution_ids":["https://openalex.org/I161593684","https://openalex.org/I4210160701"],"apc_list":null,"apc_paid":null,"fwci":0.7251,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.70696491,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"17","issue":"2","first_page":"327","last_page":"341"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9592000246047974,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9538999795913696,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.933391809463501},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.8609312772750854},{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.8234107494354248},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.45305365324020386},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.40371012687683105},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3220821022987366},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3153042793273926},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2702462077140808},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.20780566334724426},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1235426664352417},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11425170302391052}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.933391809463501},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.8609312772750854},{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.8234107494354248},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.45305365324020386},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.40371012687683105},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3220821022987366},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3153042793273926},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2702462077140808},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20780566334724426},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1235426664352417},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11425170302391052},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3233/ida-130581","is_oa":false,"landing_page_url":"https://doi.org/10.3233/ida-130581","pdf_url":null,"source":{"id":"https://openalex.org/S2498839158","display_name":"Intelligent Data Analysis","issn_l":"1088-467X","issn":["1088-467X","1571-4128"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Intelligent Data Analysis","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W25964860","https://openalex.org/W125285667","https://openalex.org/W1496663395","https://openalex.org/W1524882660","https://openalex.org/W1545231783","https://openalex.org/W1561092886","https://openalex.org/W1970259423","https://openalex.org/W1985644065","https://openalex.org/W1986466096","https://openalex.org/W1988037271","https://openalex.org/W2018590585","https://openalex.org/W2027770225","https://openalex.org/W2044834685","https://openalex.org/W2051810242","https://openalex.org/W2053080554","https://openalex.org/W2061015052","https://openalex.org/W2061904114","https://openalex.org/W2064569861","https://openalex.org/W2081301924","https://openalex.org/W2094363166","https://openalex.org/W2099404336","https://openalex.org/W2102039273","https://openalex.org/W2108150886","https://openalex.org/W2108560469","https://openalex.org/W2110920461","https://openalex.org/W2113799623","https://openalex.org/W2114062029","https://openalex.org/W2117169652","https://openalex.org/W2119148238","https://openalex.org/W2123017611","https://openalex.org/W2147169507","https://openalex.org/W2161723275","https://openalex.org/W2162481448","https://openalex.org/W2169284845","https://openalex.org/W2911738047","https://openalex.org/W2911964244","https://openalex.org/W2966207845","https://openalex.org/W3175318380"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W1570419641","https://openalex.org/W4386509167","https://openalex.org/W2889938001","https://openalex.org/W4293771607","https://openalex.org/W3165034028","https://openalex.org/W2296499206","https://openalex.org/W3153444835","https://openalex.org/W2153916713","https://openalex.org/W2382340815"],"abstract_inverted_index":{"Quantitative":[0],"structure-activity":[1],"relationship":[2],"(QSAR)":[3],"models":[4],"have":[5],"gained":[6],"popularity":[7],"in":[8],"the":[9],"pharmaceutical":[10],"industry":[11],"due":[12],"to":[13,16],"their":[14],"potential":[15],"substantially":[17],"decrease":[18],"drug":[19],"development":[20],"costs":[21],"by":[22],"reducing":[23],"expensive":[24],"laboratory":[25],"and":[26],"clinical":[27],"tests.":[28],"QSAR":[29],"modelin":[30]},"counts_by_year":[{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}