{"id":"https://openalex.org/W2093371318","doi":"https://doi.org/10.1021/ci500075q","title":"Beyond the Scope of Free-Wilson Analysis. 2: Can Distance Encoded R-Group Fingerprints Provide Interpretable Nonlinear Models?","display_name":"Beyond the Scope of Free-Wilson Analysis. 2: Can Distance Encoded R-Group Fingerprints Provide Interpretable Nonlinear Models?","publication_year":2014,"publication_date":"2014-03-31","ids":{"openalex":"https://openalex.org/W2093371318","doi":"https://doi.org/10.1021/ci500075q","mag":"2093371318","pmid":"https://pubmed.ncbi.nlm.nih.gov/24684732"},"language":"en","primary_location":{"id":"doi:10.1021/ci500075q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500075q","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","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/A5056305325","display_name":"Mats Eriksson","orcid":"https://orcid.org/0000-0002-3178-4210"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":false,"raw_author_name":"Mats Eriksson","raw_affiliation_strings":["Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100729955","display_name":"Hongming Chen","orcid":"https://orcid.org/0000-0002-4470-876X"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":true,"raw_author_name":"Hongming Chen","raw_affiliation_strings":["Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072219201","display_name":"Lars Carlsson","orcid":"https://orcid.org/0000-0001-9491-4134"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":false,"raw_author_name":"Lars Carlsson","raw_affiliation_strings":["Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050840048","display_name":"J. Willem M. Nissink","orcid":"https://orcid.org/0000-0003-2572-9140"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":false,"raw_author_name":"J. Willem M. Nissink","raw_affiliation_strings":["Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015869955","display_name":"John G. Cumming","orcid":"https://orcid.org/0009-0009-3285-7555"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":false,"raw_author_name":"John G. Cumming","raw_affiliation_strings":["Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109291626","display_name":"Ingemar Nilsson","orcid":null},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":true,"raw_author_name":"Ingemar Nilsson","raw_affiliation_strings":["Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Innovation Center, Discovery Sciences, \u2021CVMD Innovative Medicines and \u00a7Computational Toxicology, Global Safety Assessment, AstraZeneca R&D, M\u00f6lndal 431 83, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Oncology Innovative Medicines and \u22a5Chemistry Innovation Center, Discovery Sciences, AstraZeneca R&D, Alderley Park, Macclesfield SK10 4TG, U.K","institution_ids":["https://openalex.org/I105036370"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5100729955","https://openalex.org/A5109291626"],"corresponding_institution_ids":["https://openalex.org/I105036370","https://openalex.org/I4210143795"],"apc_list":null,"apc_paid":null,"fwci":1.4295,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.82747373,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"54","issue":"4","first_page":"1117","last_page":"1128"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9980999827384949,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9940999746322632,"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/interpretability","display_name":"Interpretability","score":0.9313203692436218},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.6672402024269104},{"id":"https://openalex.org/keywords/group","display_name":"Group (periodic table)","score":0.6431528925895691},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.608875036239624},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5868479609489441},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.5038630366325378},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.49900150299072266},{"id":"https://openalex.org/keywords/nonlinear-system","display_name":"Nonlinear system","score":0.46607160568237305},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.46290668845176697},{"id":"https://openalex.org/keywords/signature","display_name":"Signature (topology)","score":0.4533814489841461},{"id":"https://openalex.org/keywords/fingerprint","display_name":"Fingerprint (computing)","score":0.4456101059913635},{"id":"https://openalex.org/keywords/scope","display_name":"Scope (computer science)","score":0.42390793561935425},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4080754220485687},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.19872784614562988}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.9313203692436218},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.6672402024269104},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.6431528925895691},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.608875036239624},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5868479609489441},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.5038630366325378},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.49900150299072266},{"id":"https://openalex.org/C158622935","wikidata":"https://www.wikidata.org/wiki/Q660848","display_name":"Nonlinear system","level":2,"score":0.46607160568237305},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.46290668845176697},{"id":"https://openalex.org/C2779696439","wikidata":"https://www.wikidata.org/wiki/Q7512811","display_name":"Signature (topology)","level":2,"score":0.4533814489841461},{"id":"https://openalex.org/C2777826928","wikidata":"https://www.wikidata.org/wiki/Q3745713","display_name":"Fingerprint (computing)","level":2,"score":0.4456101059913635},{"id":"https://openalex.org/C2778012447","wikidata":"https://www.wikidata.org/wiki/Q1034415","display_name":"Scope (computer science)","level":2,"score":0.42390793561935425},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4080754220485687},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.19872784614562988},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","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},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci500075q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500075q","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:24684732","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24684732","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W1971599029","https://openalex.org/W1977405994","https://openalex.org/W1983515051","https://openalex.org/W1986972785","https://openalex.org/W1988037271","https://openalex.org/W2003643883","https://openalex.org/W2005192095","https://openalex.org/W2020859943","https://openalex.org/W2026587946","https://openalex.org/W2046885685","https://openalex.org/W2052649001","https://openalex.org/W2057497145","https://openalex.org/W2063000216","https://openalex.org/W2068337719","https://openalex.org/W2076592938","https://openalex.org/W2076942392","https://openalex.org/W2078047235","https://openalex.org/W2081709350","https://openalex.org/W2094346633","https://openalex.org/W2118269130","https://openalex.org/W2119821739","https://openalex.org/W2148797284","https://openalex.org/W2153635508","https://openalex.org/W2161104773","https://openalex.org/W2166446427","https://openalex.org/W2213735563","https://openalex.org/W2279949369","https://openalex.org/W2312974788","https://openalex.org/W2322193123","https://openalex.org/W2413882585","https://openalex.org/W2414586567","https://openalex.org/W2582743722","https://openalex.org/W2911964244"],"related_works":["https://openalex.org/W2905433371","https://openalex.org/W2888392564","https://openalex.org/W4310278675","https://openalex.org/W4388422664","https://openalex.org/W4390569940","https://openalex.org/W4361193272","https://openalex.org/W2963326959","https://openalex.org/W4388685194","https://openalex.org/W4312407344","https://openalex.org/W2894289927"],"abstract_inverted_index":{"In":[0],"a":[1,6,87],"recent":[2],"study,":[3],"we":[4,28,57],"presented":[5],"novel":[7],"quantitative-structure-activity-relationship":[8],"(QSAR)":[9],"approach,":[10],"combining":[11],"R-group":[12,51,82],"signatures":[13],"and":[14,41,56,69,83,93,109,120,123],"nonlinear":[15],"support-vector-machines":[16],"(SVM),":[17],"to":[18,89,116],"build":[19],"interpretable":[20],"local":[21],"models":[22,75,92],"for":[23,36],"congeneric":[24],"compound":[25],"sets.":[26,80],"Here,":[27],"outline":[29],"further":[30],"refinements":[31],"in":[32],"the":[33,37,59,73,107],"fingerprint":[34],"scheme":[35],"purpose":[38],"of":[39,48,61,72,97,106],"analyzing":[40],"visualizing":[42],"structure-activity":[43,98],"relationships":[44,99],"(SAR).":[45],"The":[46,81],"concept":[47],"distance":[49],"encoded":[50],"signature":[52,63],"descriptors":[53],"is":[54],"introduced,":[55],"explore":[58],"influence":[60],"different":[62],"encoding":[64],"schemes":[65],"on":[66],"both":[67],"interpretability":[68],"predictive":[70],"power":[71],"SVM":[74,91],"using":[76],"ten":[77],"public":[78],"data":[79],"atomic":[84],"gradients":[85],"provide":[86,121],"way":[88],"interpret":[90],"enable":[94],"detailed":[95],"analysis":[96],"within":[100],"substituent":[101],"groups.":[102],"We":[103],"discuss":[104],"applications":[105],"method":[108],"show":[110],"how":[111],"it":[112],"can":[113],"be":[114],"used":[115],"analyze":[117],"nonadditive":[118],"SAR":[119,125],"intuitive":[122],"powerful":[124],"visualizations.":[126]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
