{"id":"https://openalex.org/W2100076566","doi":"https://doi.org/10.1186/1758-2946-5-42","title":"Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets","display_name":"Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets","publication_year":2013,"publication_date":"2013-09-24","ids":{"openalex":"https://openalex.org/W2100076566","doi":"https://doi.org/10.1186/1758-2946-5-42","mag":"2100076566","pmid":"https://pubmed.ncbi.nlm.nih.gov/24059743"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-5-42","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-42","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-42","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/10.1186/1758-2946-5-42","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/A5091416834","display_name":"Isidro Cort\u00e9s\u2010Ciriano","orcid":"https://orcid.org/0000-0002-2036-494X"},"institutions":[{"id":"https://openalex.org/I157536573","display_name":"Institut Pasteur","ror":"https://ror.org/0495fxg12","country_code":"FR","type":"funder","lineage":["https://openalex.org/I157536573"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Isidro Cortes-Ciriano","raw_affiliation_strings":["Structural Biology and Chemistry Department, Unit\u00e9 de Bioinformatique Structurale, Institut Pasteur and CNRS URA 2185, 25-28, rue du Dr. Roux, Paris, 75 724, France"],"affiliations":[{"raw_affiliation_string":"Structural Biology and Chemistry Department, Unit\u00e9 de Bioinformatique Structurale, Institut Pasteur and CNRS URA 2185, 25-28, rue du Dr. Roux, Paris, 75 724, France","institution_ids":["https://openalex.org/I157536573","https://openalex.org/I1294671590"]}]},{"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/A5001723208","display_name":"John P. Overington","orcid":"https://orcid.org/0000-0002-5859-1064"},"institutions":[{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]},{"id":"https://openalex.org/I87048295","display_name":"Wellcome Trust","ror":"https://ror.org/029chgv08","country_code":"GB","type":"funder","lineage":["https://openalex.org/I87048295"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"John P Overington","raw_affiliation_strings":["ChEMBL Group, European Molecular Biology Laboratory European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, CB10 1SD, United Kingdom"],"affiliations":[{"raw_affiliation_string":"ChEMBL Group, European Molecular Biology Laboratory European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, CB10 1SD, United Kingdom","institution_ids":["https://openalex.org/I1303153112","https://openalex.org/I87048295"]}]},{"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/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]},{"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"]}],"countries":["GB","NL"],"is_corresponding":false,"raw_author_name":"Andreas Bender","raw_affiliation_strings":["Department of Chemistry, Unilever Centre for Molecular Science Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom","Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden, 2333, CC, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Unilever Centre for Molecular Science Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom","institution_ids":["https://openalex.org/I241749","https://openalex.org/I1342131907"]},{"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"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"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":2.9897,"has_fulltext":true,"cited_by_count":94,"citation_normalized_percentile":{"value":0.91609736,"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":"42","last_page":"42"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9994000196456909,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9990000128746033,"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/T10519","display_name":"Advanced Proteomics Techniques and Applications","score":0.9988999962806702,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.9195791482925415},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6856089234352112},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5348834991455078},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.39292222261428833}],"concepts":[{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.9195791482925415},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6856089234352112},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5348834991455078},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.39292222261428833},{"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}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1186/1758-2946-5-42","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-42","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-42","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:24059743","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24059743","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:2993581","is_oa":true,"landing_page_url":"http://europepmc.org/articles/PMC4015169","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:openaccess.leidenuniv.nl:1887/44129","is_oa":false,"landing_page_url":"http://hdl.handle.net/1887/44129","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.jcheminf.com/content/5/1/42","raw_type":"Article / Letter to editor"},{"id":"pmh:oai:pubmedcentral.nih.gov:4015169","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4015169","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_3143362","is_oa":true,"landing_page_url":"http://www.jcheminf.com/content/5/1/42","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"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-5-42","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-42","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-42","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":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.4699999988079071}],"awards":[{"id":"https://openalex.org/G5801879276","display_name":null,"funder_award_id":"EP/I037229/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2100076566.pdf","grobid_xml":"https://content.openalex.org/works/W2100076566.grobid-xml"},"referenced_works_count":64,"referenced_works":["https://openalex.org/W33778683","https://openalex.org/W273955616","https://openalex.org/W560846839","https://openalex.org/W835577962","https://openalex.org/W1590976499","https://openalex.org/W1651886044","https://openalex.org/W1969871548","https://openalex.org/W1970275325","https://openalex.org/W1971769921","https://openalex.org/W1980497258","https://openalex.org/W1981672180","https://openalex.org/W1982131304","https://openalex.org/W1983479017","https://openalex.org/W1986124907","https://openalex.org/W1988022890","https://openalex.org/W1988037271","https://openalex.org/W1988259820","https://openalex.org/W1988909822","https://openalex.org/W1995530068","https://openalex.org/W1999334142","https://openalex.org/W2000671825","https://openalex.org/W2002839414","https://openalex.org/W2003488516","https://openalex.org/W2004967944","https://openalex.org/W2005767066","https://openalex.org/W2021083597","https://openalex.org/W2023306209","https://openalex.org/W2024213882","https://openalex.org/W2028637464","https://openalex.org/W2031082559","https://openalex.org/W2045958990","https://openalex.org/W2046842230","https://openalex.org/W2049454409","https://openalex.org/W2051627306","https://openalex.org/W2064899634","https://openalex.org/W2068271330","https://openalex.org/W2073110681","https://openalex.org/W2078047353","https://openalex.org/W2078346619","https://openalex.org/W2082243980","https://openalex.org/W2083441174","https://openalex.org/W2086565769","https://openalex.org/W2096541451","https://openalex.org/W2098761867","https://openalex.org/W2098972483","https://openalex.org/W2106440817","https://openalex.org/W2107432340","https://openalex.org/W2109553965","https://openalex.org/W2117925185","https://openalex.org/W2126624551","https://openalex.org/W2129637200","https://openalex.org/W2142209403","https://openalex.org/W2148972970","https://openalex.org/W2152800101","https://openalex.org/W2155894387","https://openalex.org/W2160257187","https://openalex.org/W2162011385","https://openalex.org/W2162830271","https://openalex.org/W2258524519","https://openalex.org/W2316533333","https://openalex.org/W4236479494","https://openalex.org/W4249658209","https://openalex.org/W4249920046","https://openalex.org/W4252684946"],"related_works":["https://openalex.org/W2748952813","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"],"abstract_inverted_index":{"While":[0],"amino":[1,9],"acid":[2],"descriptor":[3,67],"sets":[4,29],"capture":[5],"different":[6],"aspects":[7],"of":[8,70],"acids":[10],"their":[11],"ability":[12],"to":[13,35],"be":[14],"used":[15],"for":[16,72],"bioactivity":[17,73],"modeling":[18,41],"is":[19,69],"still":[20],"-":[21,24],"on":[22],"average":[23,47],"surprisingly":[25],"similar.":[26],"Still,":[27],"combining":[28],"describing":[30],"complementary":[31],"information":[32],"consistently":[33],"leads":[34],"small":[36],"but":[37],"consistent":[38],"improvement":[39],"in":[40],"performance":[42,54],"(average":[43],"MCC":[44],"0.01":[45,49],"better,":[46],"RMSE":[48],"log":[50],"units":[51],"lower).":[52],"Finally,":[53],"differences":[55],"exist":[56],"between":[57],"the":[58,77,82],"targets":[59],"compared":[60],"thereby":[61],"underlining":[62],"that":[63],"choosing":[64],"an":[65],"appropriate":[66],"set":[68],"fundamental":[71],"modeling,":[74],"both":[75],"from":[76],"ligand-":[78],"as":[79,81],"well":[80],"protein":[83],"side.":[84]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":15},{"year":2023,"cited_by_count":12},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":10},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":1}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
