{"id":"https://openalex.org/W2144377773","doi":"https://doi.org/10.1186/1758-2946-6-35","title":"Proteochemometric modeling in a Bayesian framework","display_name":"Proteochemometric modeling in a Bayesian framework","publication_year":2014,"publication_date":"2014-06-28","ids":{"openalex":"https://openalex.org/W2144377773","doi":"https://doi.org/10.1186/1758-2946-6-35","mag":"2144377773","pmid":"https://pubmed.ncbi.nlm.nih.gov/25045403","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/4083135"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-6-35","doi":"https://doi.org/10.1186/1758-2946-6-35","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-35","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-35","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,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-35","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5091416834","display_name":"Isidro Cort\u00e9s\u2010Ciriano","orcid":"https://orcid.org/0000-0002-2036-494X","observed_orcids":["https://orcid.org/0000-0002-2036-494X"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I157536573","display_name":"Institut Pasteur","ror":"https://ror.org/0495fxg12","country_code":"FR","type":"nonprofit","lineage":["https://openalex.org/I157536573"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Isidro Cortes-Ciriano","raw_affiliation_strings":["Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale; CNRS UMR 3825; D\u00e9partement de Biologie Structurale et Chimie","CNRS UMR 3825, France","D\u00e9partement de Biologie Structurale et Chimie, Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale; CNRS UMR 3825; D\u00e9partement de Biologie Structurale et Chimie","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I157536573"]},{"raw_affiliation_string":"CNRS UMR 3825, France","institution_ids":["https://openalex.org/I1294671590"]},{"raw_affiliation_string":"D\u00e9partement de Biologie Structurale et Chimie, Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale","institution_ids":["https://openalex.org/I157536573"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088996741","display_name":"Gerard J. P. van Westen","orcid":"https://orcid.org/0000-0003-0717-1817","observed_orcids":["https://orcid.org/0000-0003-0717-1817"]},"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":"nonprofit","lineage":["https://openalex.org/I87048295"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Gerard JP van Westen","raw_affiliation_strings":["ChEMBL Group, European Molecular Biology Laboratory European Bioinformatics Institute, Wellcome Trust Genome Campus, CB10 1SD, Hinxton, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ChEMBL Group, European Molecular Biology Laboratory European Bioinformatics Institute, Wellcome Trust Genome Campus, CB10 1SD, Hinxton, Cambridge, UK","institution_ids":["https://openalex.org/I1303153112","https://openalex.org/I87048295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059420065","display_name":"Eelke Bart Lenselink","orcid":"https://orcid.org/0000-0001-5459-2978","observed_orcids":["https://orcid.org/0000-0001-5459-2978"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Eelke Bart Lenselink","raw_affiliation_strings":["Division of Medicinal Chemistry, Leiden Academic Center for Drug Research, Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Medicinal Chemistry, Leiden Academic Center for Drug Research, Leiden, The Netherlands","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053035459","display_name":"Daniel S Murrell","orcid":"https://orcid.org/0000-0003-3992-3155","observed_orcids":["https://orcid.org/0000-0003-3992-3155"]},"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"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Daniel S Murrell","raw_affiliation_strings":["Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026643759","display_name":"Andreas Bender","orcid":"https://orcid.org/0000-0002-6683-7546","observed_orcids":["https://orcid.org/0000-0002-6683-7546","https://orcid.org/0000-0001-5628-8611"]},"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"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Andreas Bender","raw_affiliation_strings":["Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048175686","display_name":"Th\u00e9r\u00e8se E. Malliavin","orcid":"https://orcid.org/0000-0002-3276-3366","observed_orcids":["https://orcid.org/0000-0002-3276-3366","https://orcid.org/0000-0001-6345-0576"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I157536573","display_name":"Institut Pasteur","ror":"https://ror.org/0495fxg12","country_code":"FR","type":"nonprofit","lineage":["https://openalex.org/I157536573"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Th\u00e9r\u00e8se Malliavin","raw_affiliation_strings":["Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale; CNRS UMR 3825; D\u00e9partement de Biologie Structurale et Chimie","CNRS UMR 3825, France","D\u00e9partement de Biologie Structurale et Chimie, Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale; CNRS UMR 3825; D\u00e9partement de Biologie Structurale et Chimie","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I157536573"]},{"raw_affiliation_string":"CNRS UMR 3825, France","institution_ids":["https://openalex.org/I1294671590"]},{"raw_affiliation_string":"D\u00e9partement de Biologie Structurale et Chimie, Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale","institution_ids":["https://openalex.org/I157536573"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5026643759","https://openalex.org/A5048175686"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I157536573","https://openalex.org/I241749"],"apc_list":{"value":2390,"currency":"USD","value_usd":2390},"apc_paid":{"value":2390,"currency":"USD","value_usd":2390},"fwci":3.924,"has_fulltext":true,"cited_by_count":46,"citation_normalized_percentile":{"value":0.94889993,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"6","issue":"1","first_page":"35","last_page":"35"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"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":0.9990000128746033,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.0003000000142492354,"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/T12814","display_name":"Gaussian Processes and Bayesian Inference","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/proteochemometrics","display_name":"proteochemometrics","score":0.9909999966621399},{"id":"https://openalex.org/keywords/gaussian-processes","display_name":"Gaussian processes","score":0.8949999809265137},{"id":"https://openalex.org/keywords/bayesian-inference","display_name":"Bayesian inference","score":0.7770000100135803},{"id":"https://openalex.org/keywords/bioactivity-prediction","display_name":"bioactivity prediction","score":0.8960000276565552},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"applicability domain","score":0.9240000247955322},{"id":"https://openalex.org/keywords/uncertainty-quantification","display_name":"uncertainty quantification","score":0.7160000205039978},{"id":"https://openalex.org/keywords/adenosine-receptors","display_name":"adenosine receptors","score":0.8119999766349792},{"id":"https://openalex.org/keywords/kernel-selection","display_name":"kernel selection","score":0.4650000035762787},{"id":"https://openalex.org/keywords/model-interpretability","display_name":"model interpretability","score":0.6790000200271606},{"id":"https://openalex.org/keywords/peptide-ligands","display_name":"peptide ligands","score":0.44699999690055847},{"id":"https://openalex.org/keywords/binding-affinity","display_name":"binding affinity","score":0.7559999823570251}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6390376687049866},{"id":"https://openalex.org/C107673813","wikidata":"https://www.wikidata.org/wiki/Q812534","display_name":"Bayesian probability","level":2,"score":0.535300076007843},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.5301253199577332},{"id":"https://openalex.org/C2776214188","wikidata":"https://www.wikidata.org/wiki/Q408386","display_name":"Inference","level":2,"score":0.49396830797195435},{"id":"https://openalex.org/C49937458","wikidata":"https://www.wikidata.org/wiki/Q2599292","display_name":"Probabilistic logic","level":2,"score":0.4937349259853363},{"id":"https://openalex.org/C160234255","wikidata":"https://www.wikidata.org/wiki/Q812535","display_name":"Bayesian inference","level":3,"score":0.47863951325416565},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.46203377842903137},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4468897581100464},{"id":"https://openalex.org/C114289077","wikidata":"https://www.wikidata.org/wiki/Q3284399","display_name":"Statistical model","level":2,"score":0.435454398393631},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.4267596900463104},{"id":"https://openalex.org/C61224824","wikidata":"https://www.wikidata.org/wiki/Q2260434","display_name":"Mixture model","level":2,"score":0.4102988839149475},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4067678451538086},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18488845229148865},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":12,"locations":[{"id":"doi:10.1186/1758-2946-6-35","doi":"https://doi.org/10.1186/1758-2946-6-35","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-35","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-35","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,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":"pmh:oai:europepmc.org:3071308","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4083135","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,"listed_in":[],"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":null,"raw_type":"Text"},{"id":"pmid:25045403","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25045403","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":"Journal of cheminformatics","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:4083135","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC4083135/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:alma.31UKB_LEU:9940746869502711","doi":null,"is_oa":true,"landing_page_url":"https://scholarlypublications.universiteitleiden.nl/handle/1887/133506","pdf_url":"https://scholarlypublications.universiteitleiden.nl/download/1887/133506/1?col=81522199380002711","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,"listed_in":[],"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, Vol. 6, p. 35","raw_type":"http://purl.org/coar/resource_type/c_6501"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.432.8328","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.432.8328","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.jcheminf.com/content/pdf/1758-2946-6-35.pdf","raw_type":"text"},{"id":"pmh:oai:HAL:pasteur-01107505v1","doi":null,"is_oa":true,"landing_page_url":"https://pasteur.hal.science/pasteur-01107505","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"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, 2014, 6, pp.35. &#x27E8;10.1186/1758-2946-6-35&#x27E9;","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:openaccess.leidenuniv.nl:1887/133506","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/1887/133506","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,"listed_in":[],"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":"http://www.jcheminf.com/content/6/1/35","raw_type":"Article / Letter to editor"},{"id":"pmh:oai:scholarlypublications.universiteitleiden.nl:item_2860579","doi":null,"is_oa":true,"landing_page_url":"http://www.jcheminf.com/content/6/1/35","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,"listed_in":[],"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:openaccess.leidenuniv.nl:1887/133506","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/1887/133506","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,"listed_in":[],"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, \\n 6\\n , \\n 35","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:ul:oai:scholarlypublications.universiteitleiden.nl:item_2860579","doi":null,"is_oa":true,"landing_page_url":"http://www.jcheminf.com/content/6/1/35","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,"listed_in":[],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, 6, 35","raw_type":"info:eu-repo/semantics/article"},{"id":"mag:2186889113","doi":null,"is_oa":false,"landing_page_url":"https://link.springer.com/content/pdf/10.1186%2F1758-2946-6-35.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"doi:10.1186/1758-2946-6-35","doi":"https://doi.org/10.1186/1758-2946-6-35","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-35","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-35","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,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G2115019699","display_name":null,"funder_award_id":"TOP #714.011.001","funder_id":"https://openalex.org/F4320321800","funder_display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek"},{"id":"https://openalex.org/G4504061977","display_name":"Synergistic Modelling of Molecular Effects via Chemical and Biological Data Integration","funder_award_id":"336159","funder_id":"https://openalex.org/F4320338352","funder_display_name":"FP7 Ideas: European Research Council"},{"id":"https://openalex.org/G80069995","display_name":"The crystal structure of the adenosine A2A receptor: the follow up","funder_award_id":"714.011.001","funder_id":"https://openalex.org/F4320321800","funder_display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320321800","display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","ror":"https://ror.org/04jsz6e67"},{"id":"https://openalex.org/F4320322892","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73"},{"id":"https://openalex.org/F4320338352","display_name":"FP7 Ideas: European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2144377773.pdf","grobid_xml":"https://content.openalex.org/works/W2144377773.grobid-xml"},"referenced_works_count":87,"referenced_works":["https://openalex.org/W65130670","https://openalex.org/W560846839","https://openalex.org/W1542938076","https://openalex.org/W1567012231","https://openalex.org/W1567512734","https://openalex.org/W1570912112","https://openalex.org/W1587361870","https://openalex.org/W1591933168","https://openalex.org/W1605923270","https://openalex.org/W1607198972","https://openalex.org/W1700419845","https://openalex.org/W1746819321","https://openalex.org/W1765961089","https://openalex.org/W1831050183","https://openalex.org/W1964124955","https://openalex.org/W1967042264","https://openalex.org/W1972650279","https://openalex.org/W1973310094","https://openalex.org/W1975740938","https://openalex.org/W1982131304","https://openalex.org/W1983479017","https://openalex.org/W1987275960","https://openalex.org/W1988037271","https://openalex.org/W1988909822","https://openalex.org/W1990119892","https://openalex.org/W1995530068","https://openalex.org/W1998554645","https://openalex.org/W2002839414","https://openalex.org/W2005772498","https://openalex.org/W2006286139","https://openalex.org/W2014159272","https://openalex.org/W2015928143","https://openalex.org/W2024213882","https://openalex.org/W2027474698","https://openalex.org/W2030616940","https://openalex.org/W2039340637","https://openalex.org/W2040369353","https://openalex.org/W2041729187","https://openalex.org/W2048718061","https://openalex.org/W2055032481","https://openalex.org/W2055786859","https://openalex.org/W2057260453","https://openalex.org/W2064899634","https://openalex.org/W2068819452","https://openalex.org/W2070789802","https://openalex.org/W2071472412","https://openalex.org/W2073511756","https://openalex.org/W2074681440","https://openalex.org/W2087661061","https://openalex.org/W2088970363","https://openalex.org/W2092053124","https://openalex.org/W2096541451","https://openalex.org/W2097936772","https://openalex.org/W2098761867","https://openalex.org/W2099071242","https://openalex.org/W2099538400","https://openalex.org/W2106070848","https://openalex.org/W2106591444","https://openalex.org/W2106861254","https://openalex.org/W2107081909","https://openalex.org/W2107386393","https://openalex.org/W2111246944","https://openalex.org/W2117925185","https://openalex.org/W2118689184","https://openalex.org/W2127905857","https://openalex.org/W2128038449","https://openalex.org/W2129564505","https://openalex.org/W2131421334","https://openalex.org/W2136362180","https://openalex.org/W2138095345","https://openalex.org/W2138512826","https://openalex.org/W2142959074","https://openalex.org/W2146038212","https://openalex.org/W2147237170","https://openalex.org/W2157963336","https://openalex.org/W2163646378","https://openalex.org/W2163829215","https://openalex.org/W2269544137","https://openalex.org/W2316533333","https://openalex.org/W2317066137","https://openalex.org/W2329862012","https://openalex.org/W2502851061","https://openalex.org/W3140968660","https://openalex.org/W3174993126","https://openalex.org/W3178706623","https://openalex.org/W4211049957","https://openalex.org/W4243188738"],"related_works":["https://openalex.org/W7100177657","https://openalex.org/W2186889113","https://openalex.org/W1590033661","https://openalex.org/W1725133249","https://openalex.org/W1570715001","https://openalex.org/W2118146791","https://openalex.org/W4380990594","https://openalex.org/W7215753334","https://openalex.org/W4213281141","https://openalex.org/W2268071782"],"abstract_inverted_index":{"Proteochemometrics":[0],"(PCM)":[1],"is":[2],"an":[3],"approach":[4],"for":[5,60,214],"bioactivity":[6,53,126],"predictive":[7],"modeling":[8],"which":[9],"models":[10,155,201,225],"the":[11,26,31,34,38,41,46,49,109,164,181,194,198,204,215,220,230,240,243,249,253],"relationship":[12],"between":[13],"protein":[14],"and":[15,92,101,189,207,235],"chemical":[16],"information.":[17],"Gaussian":[18,222],"Processes":[19],"(GP),":[20],"based":[21],"on":[22,52,76,118,132,157,180,229],"Bayesian":[23],"inference,":[24],"provide":[25,210],"most":[27],"objective":[28],"estimation":[29],"of":[30,33,40,45,74,87,108,112,128,144,151,167,212,232,236,248],"uncertainty":[32],"predictions,":[35],"thus":[36],"permitting":[37],"evaluation":[39],"applicability":[42],"domain":[43],"(AD)":[44],"model.":[47,63],"Furthermore,":[48,197],"experimental":[50,195],"error":[51],"measurements":[54],"can":[55],"be":[56],"used":[57],"as":[58,170],"input":[59],"this":[61,65],"probabilistic":[62],"In":[64,239],"study,":[66],"we":[67,123],"apply":[68],"GP":[69,154,200,224],"implemented":[70],"with":[71,96,147,175,203,219],"a":[72,142,148],"panel":[73],"kernels":[75,209],"three":[77],"various":[78],"(and":[79],"multispecies)":[80],"PCM":[81],"datasets.":[82],"The":[83,105],"first":[84],"dataset":[85,143,183],"consisted":[86,107],"information":[88,127],"from":[89,136,185],"8":[90],"human":[91],"rat":[93],"adenosine":[94],"receptors":[95],"10,999":[97],"small":[98,120,129],"molecule":[99,130],"ligands":[100,131,255],"their":[102],"binding":[103],"affinity.":[104],"second":[106],"catalytic":[110],"activity":[111],"four":[113],"dengue":[114,241],"virus":[115],"NS3":[116],"proteases":[117],"56":[119],"peptides.":[121],"Finally,":[122],"have":[124],"gathered":[125],"91":[133],"aminergic":[134],"GPCRs":[135],"9":[137],"different":[138],"species,":[139],"leading":[140],"to":[141,187,193],"24,593":[145],"datapoints":[146],"matrix":[149],"completeness":[150],"only":[152],"2.43%.":[153],"trained":[156],"these":[158],"datasets":[159],"are":[160],"statistically":[161],"sound,":[162],"at":[163],"same":[165],"level":[166],"statistical":[168],"significance":[169],"Support":[171],"Vector":[172],"Machines":[173],"(SVM),":[174],"[Formula:":[176],"see":[177],"text]":[178],"values":[179,191],"external":[182],"ranging":[184],"0.68":[186],"0.92,":[188],"RMSEP":[190],"close":[192],"error.":[196],"best":[199],"obtained":[202],"normalized":[205],"polynomial":[206],"radial":[208],"intervals":[211],"confidence":[213],"predictions":[216],"in":[217,246,252],"agreement":[218],"cumulative":[221],"distribution.":[223],"were":[226],"also":[227],"interpreted":[228],"basis":[231],"individual":[233],"targets":[234],"ligand":[237],"descriptors.":[238],"dataset,":[242],"model":[244],"interpretation":[245],"terms":[247],"amino-acid":[250],"positions":[251],"tetra-peptide":[254],"gave":[256],"biologically":[257],"meaningful":[258],"results.":[259]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":10},{"year":2014,"cited_by_count":2}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-06-24T00:00:00"}
