{"id":"https://openalex.org/W2594247694","doi":"https://doi.org/10.1186/s13321-017-0198-y","title":"Analysis of drug\u2013endogenous human metabolite similarities in terms of their maximum common substructures","display_name":"Analysis of drug\u2013endogenous human metabolite similarities in terms of their maximum common substructures","publication_year":2017,"publication_date":"2017-03-09","ids":{"openalex":"https://openalex.org/W2594247694","doi":"https://doi.org/10.1186/s13321-017-0198-y","mag":"2594247694","pmid":"https://pubmed.ncbi.nlm.nih.gov/28316656"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-017-0198-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0198-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0198-y","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/track/pdf/10.1186/s13321-017-0198-y","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040686060","display_name":"Steve O\u2019Hagan","orcid":"https://orcid.org/0000-0001-6235-5462"},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Steve O\u2019Hagan","raw_affiliation_strings":["School of Chemistry, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK","Manchester Institute of Biotechnology, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK"],"raw_orcid":"https://orcid.org/0000-0001-6235-5462","affiliations":[{"raw_affiliation_string":"School of Chemistry, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"Manchester Institute of Biotechnology, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK","institution_ids":["https://openalex.org/I28407311"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077370611","display_name":"Douglas B. Kell","orcid":"https://orcid.org/0000-0001-5838-7963"},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Douglas B. Kell","raw_affiliation_strings":["Centre for the Synthetic Biology of Fine and Speciality Chemicals (SYNBIOCHEM), The University of Manchester, 131 Princess St, Manchester, M1 7DN UK","Manchester Institute of Biotechnology, The University of Manchester, 131 Princess St, Manchester, M1 7DN UK","School of Chemistry, The University of Manchester, 131 Princess St, Manchester, M1 7DN UK","Manchester Institute of Biotechnology, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK","School of Chemistry, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK"],"raw_orcid":"https://orcid.org/0000-0001-5838-7963","affiliations":[{"raw_affiliation_string":"Centre for the Synthetic Biology of Fine and Speciality Chemicals (SYNBIOCHEM), The University of Manchester, 131 Princess St, Manchester, M1 7DN UK","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"Manchester Institute of Biotechnology, The University of Manchester, 131 Princess St, Manchester, M1 7DN UK","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"School of Chemistry, The University of Manchester, 131 Princess St, Manchester, M1 7DN UK","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"Manchester Institute of Biotechnology, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"School of Chemistry, The University of Manchester, 131 Princess St, Manchester, M1 7DN, UK","institution_ids":["https://openalex.org/I28407311"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1478,"currency":"EUR","value_usd":1594},"fwci":4.3067,"has_fulltext":true,"cited_by_count":33,"citation_normalized_percentile":{"value":0.94986519,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"9","issue":"1","first_page":"18","last_page":"18"},"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":0.9977999925613403,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9927999973297119,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/interpretability","display_name":"Interpretability","score":0.6693511009216309},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6003409624099731},{"id":"https://openalex.org/keywords/fingerprint","display_name":"Fingerprint (computing)","score":0.5504136085510254},{"id":"https://openalex.org/keywords/contrast","display_name":"Contrast (vision)","score":0.5347515344619751},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4773140847682953},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4518142342567444},{"id":"https://openalex.org/keywords/converse","display_name":"Converse","score":0.43746885657310486},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.37293243408203125},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3702429533004761},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3696005642414093},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.34018951654434204},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3077843487262726},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1893235743045807}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.6693511009216309},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6003409624099731},{"id":"https://openalex.org/C2777826928","wikidata":"https://www.wikidata.org/wiki/Q3745713","display_name":"Fingerprint (computing)","level":2,"score":0.5504136085510254},{"id":"https://openalex.org/C2776502983","wikidata":"https://www.wikidata.org/wiki/Q690182","display_name":"Contrast (vision)","level":2,"score":0.5347515344619751},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4773140847682953},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4518142342567444},{"id":"https://openalex.org/C2776809875","wikidata":"https://www.wikidata.org/wiki/Q1375963","display_name":"Converse","level":2,"score":0.43746885657310486},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.37293243408203125},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3702429533004761},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3696005642414093},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.34018951654434204},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3077843487262726},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1893235743045807},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-017-0198-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0198-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0198-y","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:28316656","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28316656","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:pure.atira.dk:openaire/dec8a70f-0abb-4253-a2dc-f2d467b7a370","is_oa":true,"landing_page_url":"https://research.manchester.ac.uk/en/publications/dec8a70f-0abb-4253-a2dc-f2d467b7a370","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"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":"O\u2019Hagan, S & Kell, D 2017, 'Analysis of drug-endogenous human metabolite similarities in terms of their maximum common substructures', Journal of Cheminformatics, vol. 9, no. 18. https://doi.org/10.1186/s13321-017-0198-y","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:europepmc.org:4205670","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5344883","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":null,"raw_type":"Text"},{"id":"pmh:oai:pure.atira.dk:publications/dec8a70f-0abb-4253-a2dc-f2d467b7a370","is_oa":true,"landing_page_url":"https://www.research.manchester.ac.uk/portal/en/publications/analysis-of-drugendogenous-human-metabolite-similarities-in-terms-of-their-maximum-common-substructures(dec8a70f-0abb-4253-a2dc-f2d467b7a370).html","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"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":"O\u2019Hagan, S & Kell, D 2017, 'Analysis of drug-endogenous human metabolite similarities in terms of their maximum common substructures', Journal of Cheminformatics, vol. 9, no. 18. https://doi.org/10.1186/s13321-017-0198-y","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"doi:10.1186/s13321-017-0198-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0198-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0198-y","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":[{"id":"https://openalex.org/G1586619357","display_name":null,"funder_award_id":"BB/K019783/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G2243314598","display_name":"CENTRE FOR SYNTHETIC BIOLOGY OF FINE AND SPECIALITY CHEMICALS","funder_award_id":"BB/M017702/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G5645031377","display_name":"Continued development of ChEBI towards better usability for the systems biology and metabolic modelling community","funder_award_id":"BB/K019783/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G579361868","display_name":null,"funder_award_id":"BB/M017702","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G995922834","display_name":null,"funder_award_id":"BB/M017702/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2594247694.pdf","grobid_xml":"https://content.openalex.org/works/W2594247694.grobid-xml"},"referenced_works_count":144,"referenced_works":["https://openalex.org/W19552341","https://openalex.org/W61407452","https://openalex.org/W162471263","https://openalex.org/W175704563","https://openalex.org/W935138118","https://openalex.org/W1013989637","https://openalex.org/W1534441087","https://openalex.org/W1820155366","https://openalex.org/W1820800307","https://openalex.org/W1835740130","https://openalex.org/W1965731058","https://openalex.org/W1966367806","https://openalex.org/W1969035712","https://openalex.org/W1969293071","https://openalex.org/W1969787942","https://openalex.org/W1978644181","https://openalex.org/W1978914444","https://openalex.org/W1979072256","https://openalex.org/W1981015965","https://openalex.org/W1983743185","https://openalex.org/W1986074268","https://openalex.org/W1987112022","https://openalex.org/W1989797372","https://openalex.org/W1990451437","https://openalex.org/W1992540727","https://openalex.org/W1993452491","https://openalex.org/W1994203526","https://openalex.org/W1994471989","https://openalex.org/W1997007231","https://openalex.org/W1997692952","https://openalex.org/W2001250643","https://openalex.org/W2001431291","https://openalex.org/W2003572328","https://openalex.org/W2004475083","https://openalex.org/W2005518172","https://openalex.org/W2007750874","https://openalex.org/W2008127220","https://openalex.org/W2008456822","https://openalex.org/W2009832071","https://openalex.org/W2010263368","https://openalex.org/W2012060039","https://openalex.org/W2017357456","https://openalex.org/W2017360600","https://openalex.org/W2017871510","https://openalex.org/W2020118174","https://openalex.org/W2021166720","https://openalex.org/W2024578140","https://openalex.org/W2030303572","https://openalex.org/W2031693724","https://openalex.org/W2041268285","https://openalex.org/W2042007894","https://openalex.org/W2042504558","https://openalex.org/W2043274957","https://openalex.org/W2044651570","https://openalex.org/W2053355118","https://openalex.org/W2053422488","https://openalex.org/W2057000572","https://openalex.org/W2059975159","https://openalex.org/W2061301170","https://openalex.org/W2062556965","https://openalex.org/W2064576005","https://openalex.org/W2067156145","https://openalex.org/W2067600683","https://openalex.org/W2070671835","https://openalex.org/W2070957829","https://openalex.org/W2071534982","https://openalex.org/W2073762710","https://openalex.org/W2073763568","https://openalex.org/W2075849109","https://openalex.org/W2077142764","https://openalex.org/W2077500103","https://openalex.org/W2079197876","https://openalex.org/W2083385715","https://openalex.org/W2084983919","https://openalex.org/W2086367276","https://openalex.org/W2091515885","https://openalex.org/W2091950883","https://openalex.org/W2093020725","https://openalex.org/W2093737637","https://openalex.org/W2096729078","https://openalex.org/W2100201145","https://openalex.org/W2103275751","https://openalex.org/W2103626206","https://openalex.org/W2104108767","https://openalex.org/W2107845562","https://openalex.org/W2107869090","https://openalex.org/W2109007223","https://openalex.org/W2114528819","https://openalex.org/W2116588486","https://openalex.org/W2119512897","https://openalex.org/W2121980713","https://openalex.org/W2122306898","https://openalex.org/W2124845655","https://openalex.org/W2126097199","https://openalex.org/W2126372860","https://openalex.org/W2126894693","https://openalex.org/W2128312954","https://openalex.org/W2128479500","https://openalex.org/W2132218677","https://openalex.org/W2132842501","https://openalex.org/W2136241243","https://openalex.org/W2138188160","https://openalex.org/W2141726770","https://openalex.org/W2142328147","https://openalex.org/W2142338182","https://openalex.org/W2145546477","https://openalex.org/W2146436588","https://openalex.org/W2151175139","https://openalex.org/W2152770536","https://openalex.org/W2157619122","https://openalex.org/W2158024647","https://openalex.org/W2158119880","https://openalex.org/W2159509177","https://openalex.org/W2160074984","https://openalex.org/W2160114756","https://openalex.org/W2163265523","https://openalex.org/W2163601154","https://openalex.org/W2169421412","https://openalex.org/W2169779482","https://openalex.org/W2171520630","https://openalex.org/W2171781185","https://openalex.org/W2172024214","https://openalex.org/W2184202382","https://openalex.org/W2200017991","https://openalex.org/W2204372110","https://openalex.org/W2242288684","https://openalex.org/W2296589160","https://openalex.org/W2320034101","https://openalex.org/W2321980187","https://openalex.org/W2323034105","https://openalex.org/W2395195156","https://openalex.org/W2408949693","https://openalex.org/W2412446857","https://openalex.org/W2415633084","https://openalex.org/W2418056440","https://openalex.org/W2472085920","https://openalex.org/W2517981151","https://openalex.org/W2518370754","https://openalex.org/W2531911860","https://openalex.org/W2599632264","https://openalex.org/W2607337590","https://openalex.org/W2612166593","https://openalex.org/W2911964244","https://openalex.org/W2951799749"],"related_works":["https://openalex.org/W2905433371","https://openalex.org/W2888392564","https://openalex.org/W2387449261","https://openalex.org/W4310278675","https://openalex.org/W4388422664","https://openalex.org/W4390569940","https://openalex.org/W4361193272","https://openalex.org/W2963326959","https://openalex.org/W2418518962","https://openalex.org/W4388685194"],"abstract_inverted_index":{"In":[0,96],"previous":[1],"work,":[2],"we":[3],"have":[4],"assessed":[5],"the":[6,28,36,45,51,57,75,87,90,125,135,140,150,167,170,182,188,209,240,243,253],"structural":[7,254],"similarities":[8,47,69,122,257],"between":[9,258],"marketed":[10,260],"drugs":[11,104,261],"('drugs')":[12],"and":[13,27,30,77,92,105,107,120,205,248,262],"endogenous":[14],"natural":[15,263],"human":[16],"metabolites":[17],"('metabolites'":[18],"or":[19],"'endogenites'),":[20],"using":[21],"'fingerprint'":[22],"methods":[23],"in":[24,187],"common":[25,53],"use,":[26],"Tanimoto":[29,119],"Tversky":[31,121],"similarity":[32],"metrics,":[33],"finding":[34],"that":[35,70,115,176,184,214,239],"fingerprint":[37],"encoding":[38],"used":[39,186],"had":[40],"a":[41,65,80,99,146,162],"dramatic":[42],"effect":[43],"on":[44,124,134],"apparent":[46],"observed.":[48],"By":[49],"contrast,":[50],"maximal":[52],"substructure":[54],"(MCS),":[55],"when":[56],"means":[58,66],"of":[59,67,74,89,149,166,169,202,211,232,242],"determining":[60,68],"it":[61,226],"is":[62,64,71,142,217,227,237],"fixed,":[63],"largely":[72],"independent":[73],"fingerprints,":[76],"also":[78,143],"has":[79],"clear":[81],"chemical":[82],"meaning.":[83],"We":[84],"here":[85],"explored":[86],"utility":[88,204],"MCS":[91,126,216,244],"metrics":[93],"derived":[94],"therefrom.":[95],"many":[97],"cases,":[98],"shared":[100],"scaffold":[101],"helps":[102],"cluster":[103],"endogenites,":[106],"gives":[108],"insight":[109],"into":[110],"enzymes":[111],"(in":[112],"particular":[113],"transporters)":[114],"they":[116,177],"both":[117],"share.":[118],"based":[123,133],"tend":[127],"to":[128,190,230],"be":[129,231],"smaller":[130],"than":[131],"those":[132],"MACCS":[136],"fingerprint-type":[137],"encoding,":[138],"though":[139],"converse":[141],"true":[144],"for":[145,159,192,222,251,256],"significant":[147],"fraction":[148],"comparisons.":[151],"While":[152],"no":[153],"single":[154],"molecular":[155],"descriptor":[156],"can":[157],"account":[158,191],"these":[160],"differences,":[161],"machine":[163],"learning-based":[164],"analysis":[165],"nature":[168],"differences":[171],"(MACCS_Tanimoto":[172],"vs":[173],"MCS_Tversky)":[174],"shows":[175],"are":[178,185],"indeed":[179],"deterministic,":[180],"although":[181],"features":[183],"model":[189],"this":[193],"vary":[194,207],"greatly":[195],"with":[196,208],"each":[197],"individual":[198],"drug.":[199],"The":[200,234],"extent":[201],"its":[203],"interpretability":[206],"drug":[210],"interest,":[212],"implying":[213],"while":[215],"neither":[218],"'better'":[219],"nor":[220],"'worse'":[221],"every":[223],"drug-endogenite":[224],"comparison,":[225],"sufficiently":[228],"different":[229],"value.":[233],"overall":[235],"conclusion":[236],"thus":[238],"use":[241],"provides":[245],"an":[246],"additional":[247],"valuable":[249],"strategy":[250],"understanding":[252],"basis":[255],"synthetic,":[259],"intermediary":[264],"metabolites.":[265]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2017-03-16T00:00:00"}