{"id":"https://openalex.org/W1590199245","doi":"https://doi.org/10.1023/a:1022488507391","title":"Structure-based QSAR study on differential inhibition of human prostaglandin endoperoxide H synthase-2 (COX-2) by nonsteroidal anti-inflammatory drugs","display_name":"Structure-based QSAR study on differential inhibition of human prostaglandin endoperoxide H synthase-2 (COX-2) by nonsteroidal anti-inflammatory drugs","publication_year":2002,"publication_date":"2002-10-01","ids":{"openalex":"https://openalex.org/W1590199245","doi":"https://doi.org/10.1023/a:1022488507391","mag":"1590199245"},"language":"en","primary_location":{"id":"doi:10.1023/a:1022488507391","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1022488507391","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5041667074","display_name":"R. Pouplana","orcid":"https://orcid.org/0000-0002-4770-5433"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"R. Pouplana","raw_affiliation_strings":["Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII, s/n, 08028, Barcelona, Spain","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII, s/n, 08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014937187","display_name":"Juan Jos\u00e9 Lozano","orcid":"https://orcid.org/0000-0001-7613-3908"},"institutions":[{"id":"https://openalex.org/I98704320","display_name":"Icahn School of Medicine at Mount Sinai","ror":"https://ror.org/04a9tmd77","country_code":"US","type":"education","lineage":["https://openalex.org/I1320796813","https://openalex.org/I98704320"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"J.J. Lozano","raw_affiliation_strings":["Department of Physiology and Biophysics, Mount Sinai School of Medicine, NY, USA","Department of Physiology and Biophysics, Mount Sinai School of Medicine, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physiology and Biophysics, Mount Sinai School of Medicine, NY, USA","institution_ids":["https://openalex.org/I98704320"]},{"raw_affiliation_string":"Department of Physiology and Biophysics, Mount Sinai School of Medicine, USA","institution_ids":["https://openalex.org/I98704320"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110259425","display_name":"C. P\u00e9rez","orcid":null},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"C. P\u00e9rez","raw_affiliation_strings":["Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII, s/n, 08028, Barcelona, Spain","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII, s/n, 08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062248871","display_name":"J.C. Galvez-Ruiz","orcid":"https://orcid.org/0000-0002-4035-313X"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"J. Ruiz","raw_affiliation_strings":["Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII, s/n, 08028, Barcelona, Spain","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII, s/n, 08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.6538,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.7121121,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"16","issue":"10","first_page":"683","last_page":"709"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10678","display_name":"Inflammatory mediators and NSAID effects","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10678","display_name":"Inflammatory mediators and NSAID effects","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10756","display_name":"Estrogen and related hormone effects","score":0.9968000054359436,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T13736","display_name":"Steroid Chemistry and Biochemistry","score":0.9890000224113464,"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/active-site","display_name":"Active site","score":0.7913278341293335},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7734600305557251},{"id":"https://openalex.org/keywords/cyclooxygenase","display_name":"Cyclooxygenase","score":0.6085851788520813},{"id":"https://openalex.org/keywords/prostaglandin-h2","display_name":"Prostaglandin H2","score":0.6065635085105896},{"id":"https://openalex.org/keywords/selectivity","display_name":"Selectivity","score":0.6058425307273865},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5690966844558716},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5653753876686096},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.5119374990463257},{"id":"https://openalex.org/keywords/gene-isoform","display_name":"Gene isoform","score":0.5075017809867859},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.4710749685764313},{"id":"https://openalex.org/keywords/prostaglandin","display_name":"Prostaglandin","score":0.4700823128223419},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.46039196848869324},{"id":"https://openalex.org/keywords/sulindac","display_name":"Sulindac","score":0.4493808448314667},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.43935689330101013},{"id":"https://openalex.org/keywords/nonsteroidal","display_name":"Nonsteroidal","score":0.4231232702732086},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.35703057050704956},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.29867690801620483},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1929481327533722},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.1928013265132904},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.1333659291267395},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11092859506607056},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.10774198174476624},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08031129837036133}],"concepts":[{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.7913278341293335},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7734600305557251},{"id":"https://openalex.org/C2779689624","wikidata":"https://www.wikidata.org/wiki/Q410251","display_name":"Cyclooxygenase","level":3,"score":0.6085851788520813},{"id":"https://openalex.org/C2780978440","wikidata":"https://www.wikidata.org/wiki/Q416567","display_name":"Prostaglandin H2","level":4,"score":0.6065635085105896},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.6058425307273865},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5690966844558716},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5653753876686096},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5119374990463257},{"id":"https://openalex.org/C53345823","wikidata":"https://www.wikidata.org/wiki/Q5531554","display_name":"Gene isoform","level":3,"score":0.5075017809867859},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.4710749685764313},{"id":"https://openalex.org/C2780664492","wikidata":"https://www.wikidata.org/wiki/Q209717","display_name":"Prostaglandin","level":2,"score":0.4700823128223419},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.46039196848869324},{"id":"https://openalex.org/C2776241388","wikidata":"https://www.wikidata.org/wiki/Q963093","display_name":"Sulindac","level":3,"score":0.4493808448314667},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.43935689330101013},{"id":"https://openalex.org/C2778484676","wikidata":"https://www.wikidata.org/wiki/Q20707196","display_name":"Nonsteroidal","level":2,"score":0.4231232702732086},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.35703057050704956},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.29867690801620483},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1929481327533722},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.1928013265132904},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.1333659291267395},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11092859506607056},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.10774198174476624},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08031129837036133}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1023/a:1022488507391","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1022488507391","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.44999998807907104}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W2024175","https://openalex.org/W570080387","https://openalex.org/W1494920110","https://openalex.org/W1543604915","https://openalex.org/W1586663904","https://openalex.org/W1608437430","https://openalex.org/W1660326086","https://openalex.org/W1823153054","https://openalex.org/W1916915283","https://openalex.org/W1964235230","https://openalex.org/W1964665460","https://openalex.org/W1966089218","https://openalex.org/W1966340998","https://openalex.org/W1970244318","https://openalex.org/W1970287261","https://openalex.org/W1976654542","https://openalex.org/W1979336543","https://openalex.org/W1983131031","https://openalex.org/W1984520701","https://openalex.org/W1985785964","https://openalex.org/W1987212025","https://openalex.org/W1996694024","https://openalex.org/W1996975778","https://openalex.org/W1997761684","https://openalex.org/W1999243320","https://openalex.org/W2003684583","https://openalex.org/W2006723968","https://openalex.org/W2010311152","https://openalex.org/W2011535686","https://openalex.org/W2017043087","https://openalex.org/W2018050026","https://openalex.org/W2018651435","https://openalex.org/W2023200971","https://openalex.org/W2030850720","https://openalex.org/W2034294731","https://openalex.org/W2045114327","https://openalex.org/W2048541791","https://openalex.org/W2057124385","https://openalex.org/W2061592031","https://openalex.org/W2061786170","https://openalex.org/W2080653934","https://openalex.org/W2081313187","https://openalex.org/W2086735062","https://openalex.org/W2087911427","https://openalex.org/W2090359132","https://openalex.org/W2099988757","https://openalex.org/W2115350007","https://openalex.org/W2125471714","https://openalex.org/W2135938816","https://openalex.org/W2138149192","https://openalex.org/W2146783323","https://openalex.org/W2158534713","https://openalex.org/W2280291187","https://openalex.org/W2500807341"],"related_works":["https://openalex.org/W2399236170","https://openalex.org/W4239989086","https://openalex.org/W1965103142","https://openalex.org/W2904189335","https://openalex.org/W2486004046","https://openalex.org/W1963529117","https://openalex.org/W4298274096","https://openalex.org/W1568687113","https://openalex.org/W197403761","https://openalex.org/W2057473280"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2016-06-24T00:00:00"}
