{"id":"https://openalex.org/W1973116607","doi":"https://doi.org/10.1016/j.bmc.2007.06.051","title":"Novel TOPP descriptors in 3D-QSAR analysis of apoptosis inducing 4-aryl-4H-chromenes: Comparison versus other 2D- and 3D-descriptors","display_name":"Novel TOPP descriptors in 3D-QSAR analysis of apoptosis inducing 4-aryl-4H-chromenes: Comparison versus other 2D- and 3D-descriptors","publication_year":2007,"publication_date":"2007-07-02","ids":{"openalex":"https://openalex.org/W1973116607","doi":"https://doi.org/10.1016/j.bmc.2007.06.051","mag":"1973116607","pmid":"https://pubmed.ncbi.nlm.nih.gov/17658263"},"language":"en","primary_location":{"id":"doi:10.1016/j.bmc.2007.06.051","doi":"https://doi.org/10.1016/j.bmc.2007.06.051","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.bmc.2007.06.051","pdf_url":null,"source":{"id":"https://openalex.org/S10422866","display_name":"Bioorganic & Medicinal Chemistry","issn_l":"0968-0896","issn":["0968-0896","1464-3391"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioorganic & Medicinal Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5036518257","display_name":"Simone Sciabola","orcid":"https://orcid.org/0000-0003-1448-3608","observed_orcids":["https://orcid.org/0000-0003-1448-3608"]},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Simone Sciabola","raw_affiliation_strings":["Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Via Elce di Sotto, 10, I-06123 Perugia, Italy. simone@chemiome.chm.unipg.it","Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Via Elce di Sotto, 10, I\u201006123 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Via Elce di Sotto, 10, I-06123 Perugia, Italy. simone@chemiome.chm.unipg.it","institution_ids":["https://openalex.org/I27483092"]},{"raw_affiliation_string":"Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Via Elce di Sotto, 10, I\u201006123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026532639","display_name":"Emanuele Carosati","orcid":"https://orcid.org/0000-0003-0657-5035","observed_orcids":["https://orcid.org/0000-0003-0657-5035"]},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Emanuele Carosati","raw_affiliation_strings":["Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Via Elce di Sotto, 10, I-06123 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Via Elce di Sotto, 10, I-06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069575948","display_name":"L. Cucurull-Sanchez","orcid":"https://orcid.org/0000-0002-2397-6490","observed_orcids":["https://orcid.org/0000-0002-2397-6490"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Lourdes Cucurull-Sanchez","raw_affiliation_strings":["Pfizer Global Research and Development, Sandwich Laboratories, Sandwich, Kent, CT13 9NJ, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pfizer Global Research and Development, Sandwich Laboratories, Sandwich, Kent, CT13 9NJ, UK","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083725137","display_name":"Massimo Baroni","orcid":"https://orcid.org/0000-0003-0866-148X","observed_orcids":["https://orcid.org/0000-0003-0866-148X"]},"institutions":[{"id":"https://openalex.org/I4210165610","display_name":"Molecular Discovery (United Kingdom)","ror":"https://ror.org/0576dtf44","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210165610"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Massimo Baroni","raw_affiliation_strings":["Molecular Discovery Ltd, 215 Marsh Road, HA5 5NE, Pinner, Middlesex, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Discovery Ltd, 215 Marsh Road, HA5 5NE, Pinner, Middlesex, UK","institution_ids":["https://openalex.org/I4210165610"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089643547","display_name":"Raimund Mannhold","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I44260953","display_name":"Heinrich Heine University D\u00fcsseldorf","ror":"https://ror.org/024z2rq82","country_code":"DE","type":"education","lineage":["https://openalex.org/I44260953"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Raimund Mannhold","raw_affiliation_strings":["Molecular Drug Research Group, Bldg. 22.03, Heinrich-Heine-Universit\u00e4t, Universit\u00e4tsstrasse 1, 40225 D\u00fcsseldorf, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Drug Research Group, Bldg. 22.03, Heinrich-Heine-Universit\u00e4t, Universit\u00e4tsstrasse 1, 40225 D\u00fcsseldorf, Germany","institution_ids":["https://openalex.org/I44260953"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5036518257","https://openalex.org/A5089643547"],"corresponding_institution_ids":["https://openalex.org/I27483092","https://openalex.org/I44260953"],"apc_list":{"value":3960,"currency":"USD","value_usd":3960},"apc_paid":null,"fwci":1.2839,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.73438114,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"15","issue":"19","first_page":"6450","last_page":"6462"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0,"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/descriptor-comparison","display_name":"descriptor comparison","score":0.7390000224113464},{"id":"https://openalex.org/keywords/consensus-forecasts","display_name":"consensus forecasts","score":0.6019999980926514},{"id":"https://openalex.org/keywords/outlier-detection","display_name":"outlier detection","score":0.628000020980835},{"id":"https://openalex.org/keywords/anticancer-agents","display_name":"anticancer agents","score":0.45100000500679016}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8418811559677124},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6426756381988525},{"id":"https://openalex.org/C79337645","wikidata":"https://www.wikidata.org/wiki/Q779824","display_name":"Outlier","level":2,"score":0.6265417337417603},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.515203058719635},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4882531464099884},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47073280811309814},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.40189802646636963},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.40171003341674805},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.21712961792945862},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1388368010520935},{"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":true},{"descriptor_ui":"D001578","descriptor_name":"Benzopyrans","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D001578","descriptor_name":"Benzopyrans","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003627","descriptor_name":"Data Interpretation, Statistical","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011237","descriptor_name":"Predictive Value of Tests","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":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017209","descriptor_name":"Apoptosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","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":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":"Q000473","qualifier_name":"pathology","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1016/j.bmc.2007.06.051","doi":"https://doi.org/10.1016/j.bmc.2007.06.051","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.bmc.2007.06.051","pdf_url":null,"source":{"id":"https://openalex.org/S10422866","display_name":"Bioorganic & Medicinal Chemistry","issn_l":"0968-0896","issn":["0968-0896","1464-3391"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioorganic & Medicinal Chemistry","raw_type":"journal-article"},{"id":"pmid:17658263","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17658263","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,"listed_in":[],"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":"Bioorganic & medicinal chemistry","raw_type":"Comparative Study"},{"id":"pmh:oai:arts.units.it:11368/3029086","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/11368/3029086","pdf_url":null,"source":{"id":"https://openalex.org/S4306400480","display_name":"ArTS Archivio della ricerca di Trieste (University of Trieste https://www.units.it/)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I142444530","host_organization_name":"University of Trieste","host_organization_lineage":["https://openalex.org/I142444530"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1545231783","https://openalex.org/W1560347419","https://openalex.org/W1870720170","https://openalex.org/W1966493552","https://openalex.org/W1966546311","https://openalex.org/W1967474030","https://openalex.org/W1990220857","https://openalex.org/W1991865867","https://openalex.org/W1999228108","https://openalex.org/W2000388507","https://openalex.org/W2000541041","https://openalex.org/W2002009218","https://openalex.org/W2042035902","https://openalex.org/W2044834685","https://openalex.org/W2053112186","https://openalex.org/W2056593372","https://openalex.org/W2080653934","https://openalex.org/W2089619661","https://openalex.org/W2090192910","https://openalex.org/W2092721610","https://openalex.org/W2118868944","https://openalex.org/W2142602210","https://openalex.org/W2180489614","https://openalex.org/W2200017991","https://openalex.org/W2952213121","https://openalex.org/W3165931875","https://openalex.org/W6633408686"],"related_works":["https://openalex.org/W1963608821","https://openalex.org/W2464330479","https://openalex.org/W2104015407","https://openalex.org/W1563347529","https://openalex.org/W2949882169","https://openalex.org/W1999228108","https://openalex.org/W2498216313","https://openalex.org/W2401260342","https://openalex.org/W6983520278","https://openalex.org/W4239967765"],"abstract_inverted_index":null,"counts_by_year":[{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}