{"id":"https://openalex.org/W2000671825","doi":"https://doi.org/10.1186/1758-2946-5-41","title":"Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets","display_name":"Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets","publication_year":2013,"publication_date":"2013-09-23","ids":{"openalex":"https://openalex.org/W2000671825","doi":"https://doi.org/10.1186/1758-2946-5-41","mag":"2000671825","pmid":"https://pubmed.ncbi.nlm.nih.gov/24059694"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-5-41","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-41","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-41","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-41","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088996741","display_name":"Gerard J. P. van Westen","orcid":"https://orcid.org/0000-0003-0717-1817"},"institutions":[{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Gerard JP van Westen","raw_affiliation_strings":["Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden 2333, CC, The Netherlands. gerardvw@ebi.ac.uk","Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden 2333, CC, The Netherlands. gerardvw@ebi.ac.uk","institution_ids":[]},{"raw_affiliation_string":"Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands","institution_ids":["https://openalex.org/I4210133171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071633762","display_name":"Remco F Swier","orcid":null},"institutions":[{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Remco F Swier","raw_affiliation_strings":["Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands","institution_ids":["https://openalex.org/I4210133171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081681147","display_name":"J\u00f6rg K. Wegner","orcid":"https://orcid.org/0000-0002-1852-9434"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"J\u00f6rg K Wegner","raw_affiliation_strings":["Tibotec BVBA, Turnhoutseweg 30, Beerse, 2340, Belgium"],"affiliations":[{"raw_affiliation_string":"Tibotec BVBA, Turnhoutseweg 30, Beerse, 2340, Belgium","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065525958","display_name":"Adriaan P. IJzerman","orcid":"https://orcid.org/0000-0002-1182-2259"},"institutions":[{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Adriaan P IJzerman","raw_affiliation_strings":["Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands","institution_ids":["https://openalex.org/I4210133171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110192729","display_name":"Herman WT van Vlijmen","orcid":null},"institutions":[{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Herman WT van Vlijmen","raw_affiliation_strings":["Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands","Tibotec BVBA, Turnhoutseweg 30, Beerse, 2340, Belgium"],"affiliations":[{"raw_affiliation_string":"Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands","institution_ids":["https://openalex.org/I4210133171"]},{"raw_affiliation_string":"Tibotec BVBA, Turnhoutseweg 30, Beerse, 2340, Belgium","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026643759","display_name":"Andreas Bender","orcid":"https://orcid.org/0000-0002-6683-7546"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I1342131907","display_name":"Unilever (United Kingdom)","ror":"https://ror.org/05n8ah907","country_code":"GB","type":"company","lineage":["https://openalex.org/I1342131907"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["GB","NL"],"is_corresponding":false,"raw_author_name":"Andreas Bender","raw_affiliation_strings":["Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands","Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands","institution_ids":["https://openalex.org/I4210133171"]},{"raw_affiliation_string":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom","institution_ids":["https://openalex.org/I241749","https://openalex.org/I1342131907"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5088996741"],"corresponding_institution_ids":["https://openalex.org/I4210133171"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":5.6038,"has_fulltext":true,"cited_by_count":127,"citation_normalized_percentile":{"value":0.96074308,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"5","issue":"1","first_page":"41","last_page":"41"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991000294685364,"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":0.9991000294685364,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9991000294685364,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9948999881744385,"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/principal-component-analysis","display_name":"Principal component analysis","score":0.769149661064148},{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.7103602886199951},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5933067202568054},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.5193663239479065},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5119632482528687},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.493809312582016},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.4833106994628906},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4062172770500183},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34789639711380005},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17084088921546936},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08418560028076172}],"concepts":[{"id":"https://openalex.org/C27438332","wikidata":"https://www.wikidata.org/wiki/Q2873","display_name":"Principal component analysis","level":2,"score":0.769149661064148},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.7103602886199951},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5933067202568054},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.5193663239479065},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5119632482528687},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.493809312582016},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.4833106994628906},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4062172770500183},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34789639711380005},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17084088921546936},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08418560028076172},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","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}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1186/1758-2946-5-41","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-41","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-41","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:24059694","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24059694","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 cheminformatics","raw_type":null},{"id":"pmh:oai:europepmc.org:2835939","is_oa":true,"landing_page_url":"http://europepmc.org/articles/PMC3848949","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3848949","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3848949","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:scholarlypublications.universiteitleiden.nl:item_2878273","is_oa":true,"landing_page_url":"https://hdl.handle.net/1887/44649","pdf_url":null,"source":{"id":"https://openalex.org/S4306400850","display_name":"Leiden Repository (Leiden University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I121797337","host_organization_name":"Leiden University","host_organization_lineage":["https://openalex.org/I121797337"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics","raw_type":"Article / Letter to editor"},{"id":"pmh:ul:oai:scholarlypublications.universiteitleiden.nl:item_2878273","is_oa":true,"landing_page_url":"http://hdl.handle.net/1887/44649","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, 5, 41","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-5-41","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-41","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-41","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2000671825.pdf","grobid_xml":"https://content.openalex.org/works/W2000671825.grobid-xml"},"referenced_works_count":41,"referenced_works":["https://openalex.org/W835577962","https://openalex.org/W1651886044","https://openalex.org/W1965888648","https://openalex.org/W1969871548","https://openalex.org/W1971769921","https://openalex.org/W1980497258","https://openalex.org/W1982131304","https://openalex.org/W1983479017","https://openalex.org/W1988022890","https://openalex.org/W1988259820","https://openalex.org/W1988909822","https://openalex.org/W1995530068","https://openalex.org/W1999334142","https://openalex.org/W2014731953","https://openalex.org/W2023306209","https://openalex.org/W2024213882","https://openalex.org/W2031082559","https://openalex.org/W2045958990","https://openalex.org/W2049454409","https://openalex.org/W2051627306","https://openalex.org/W2063831812","https://openalex.org/W2064899634","https://openalex.org/W2078047353","https://openalex.org/W2078346619","https://openalex.org/W2082243980","https://openalex.org/W2083441174","https://openalex.org/W2086380285","https://openalex.org/W2086565769","https://openalex.org/W2098761867","https://openalex.org/W2098972483","https://openalex.org/W2100076566","https://openalex.org/W2106440817","https://openalex.org/W2111405658","https://openalex.org/W2117925185","https://openalex.org/W2126624551","https://openalex.org/W2143210482","https://openalex.org/W2148972970","https://openalex.org/W2155894387","https://openalex.org/W2162830271","https://openalex.org/W2316533333","https://openalex.org/W2582743722"],"related_works":["https://openalex.org/W4238897586","https://openalex.org/W435179959","https://openalex.org/W2619091065","https://openalex.org/W2059640416","https://openalex.org/W1490753184","https://openalex.org/W2284465472","https://openalex.org/W2291782699","https://openalex.org/W1993948687","https://openalex.org/W2011676020","https://openalex.org/W2329895846"],"abstract_inverted_index":{"In":[0],"this":[1],"work":[2],"a":[3],"comparison":[4],"is":[5],"provided":[6],"of":[7],"how":[8],"similar":[9],"(and":[10],"differently)":[11],"currently":[12],"available":[13],"amino":[14,34],"acids":[15],"descriptor":[16,36],"sets":[17,37],"behave":[18],"when":[19],"converting":[20],"structure":[21],"to":[22,31],"property":[23],"space.":[24],"The":[25],"results":[26],"obtained":[27],"enable":[28],"molecular":[29],"modelers":[30],"select":[32],"suitable":[33],"acid":[35],"for":[38],"structure-activity":[39],"analyses,":[40],"e.g.":[41],"those":[42],"showing":[43],"complementary":[44],"behavior.":[45]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":21},{"year":2023,"cited_by_count":13},{"year":2022,"cited_by_count":15},{"year":2021,"cited_by_count":15},{"year":2020,"cited_by_count":16},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}