{"id":"https://openalex.org/W1994465156","doi":"https://doi.org/10.1021/ci990096k","title":"MCR XVI. Mathematical Support for Combinatorial Chemistry","display_name":"MCR XVI. Mathematical Support for Combinatorial Chemistry","publication_year":2000,"publication_date":"2000-05-01","ids":{"openalex":"https://openalex.org/W1994465156","doi":"https://doi.org/10.1021/ci990096k","mag":"1994465156","pmid":"https://pubmed.ncbi.nlm.nih.gov/10850762"},"language":"en","primary_location":{"id":"doi:10.1021/ci990096k","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990096k","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5103418783","display_name":"Bernhard Gruber","orcid":null},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Bernhard Gruber","raw_affiliation_strings":["Institut f\u00fcr Organische Chemie und Biochemie, Technische Universit\u00e4t M\u00fcnchen, Lichtenbergstrasse 4, D-85747 Garching, Germany"],"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie und Biochemie, Technische Universit\u00e4t M\u00fcnchen, Lichtenbergstrasse 4, D-85747 Garching, Germany","institution_ids":["https://openalex.org/I62916508"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5103418783"],"corresponding_institution_ids":["https://openalex.org/I62916508"],"apc_list":null,"apc_paid":null,"fwci":0.1286572,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.44052273,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"40","issue":"3","first_page":"580","last_page":"587"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9991999864578247,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9991999864578247,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9855999946594238,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9815000295639038,"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/ionic-bonding","display_name":"Ionic bonding","score":0.6056607961654663},{"id":"https://openalex.org/keywords/simple","display_name":"Simple (philosophy)","score":0.6038563251495361},{"id":"https://openalex.org/keywords/covalent-bond","display_name":"Covalent bond","score":0.55954909324646},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5542334318161011},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5475557446479797},{"id":"https://openalex.org/keywords/electron-flow","display_name":"Electron flow","score":0.46109333634376526},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.45238426327705383},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.443361759185791},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.3692064881324768},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3400435447692871},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.2224610447883606},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.16892802715301514},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.15380677580833435},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10971498489379883}],"concepts":[{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.6056607961654663},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.6038563251495361},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.55954909324646},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5542334318161011},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5475557446479797},{"id":"https://openalex.org/C2983591114","wikidata":"https://www.wikidata.org/wiki/Q11651","display_name":"Electron flow","level":3,"score":0.46109333634376526},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45238426327705383},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.443361759185791},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.3692064881324768},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3400435447692871},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2224610447883606},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16892802715301514},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.15380677580833435},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10971498489379883},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci990096k","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990096k","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:10850762","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10850762","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6800000071525574,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":7,"referenced_works":["https://openalex.org/W647986946","https://openalex.org/W1986170186","https://openalex.org/W2010630649","https://openalex.org/W2031415145","https://openalex.org/W2035867631","https://openalex.org/W2147824059","https://openalex.org/W2148139859"],"related_works":["https://openalex.org/W1964771573","https://openalex.org/W3162145404","https://openalex.org/W224455745","https://openalex.org/W2132802444","https://openalex.org/W2125892451","https://openalex.org/W1976357667","https://openalex.org/W2477198158","https://openalex.org/W2040356451","https://openalex.org/W2063265074","https://openalex.org/W1988510231"],"abstract_inverted_index":{"The":[0,33,83],"algebra":[1],"of":[2,35,43,67,75,86,114,129],"the":[3,73,99,133],"s-":[4],"and":[5,30,58,72,110],"r-vectors":[6],"is":[7,89,118],"an":[8,17],"adequate":[9],"formal":[10],"tool":[11],"to":[12,108],"describe":[13],"chemical":[14,115],"objects":[15],"in":[16,49],"abstract":[18],"way.":[19,52],"Compounds":[20],"as":[21,23,39,41],"well":[22,40],"reactions":[24],"are":[25],"represented,":[26],"including":[27],"all":[28],"constitutional":[29],"configurational":[31],"aspects.":[32],"stereochemistry":[34],"simple":[36],"organic":[37],"molecules":[38],"those":[42],"metal-organic":[44],"compounds":[45,60],"may":[46],"be":[47,63,78],"described":[48,64,79],"a":[50,106],"unique":[51],"Ionic":[53],"bonds,":[54,56],"covalent":[55],"aromatics,":[57],"electron-deficiency":[59],"can":[61,77],"formally":[62],"without":[65],"loss":[66],"information.":[68],"Even":[69],"reaction":[70],"types":[71],"flow":[74],"electrons":[76],"by":[80],"this":[81,87],"algebra.":[82],"biggest":[84],"benefit":[85],"approach":[88],"its":[90,102],"intrinsic":[91],"group":[92],"theoretical":[93],"structure.":[94],"This":[95,117],"does":[96],"not":[97],"bother":[98],"chemist":[100],"for":[101,121],"use":[103],"but":[104],"allows":[105],"computer":[107],"handle":[109],"structure":[111],"huge":[112,127],"amounts":[113],"data.":[116],"especially":[119],"important":[120],"combinatorial":[122],"chemistry,":[123],"which":[124],"deals":[125],"with":[126],"sets":[128],"chemically":[130],"distinct":[131],"molecules,":[132],"so-called":[134],"molecular":[135],"libraries.":[136]},"counts_by_year":[{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}