{"id":"https://openalex.org/W3196942650","doi":"https://doi.org/10.1021/acs.jcim.1c00640","title":"Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces","display_name":"Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces","publication_year":2021,"publication_date":"2021-09-03","ids":{"openalex":"https://openalex.org/W3196942650","doi":"https://doi.org/10.1021/acs.jcim.1c00640","mag":"3196942650","pmid":"https://pubmed.ncbi.nlm.nih.gov/34478299"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00640","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00640","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/A5084532803","display_name":"Robert Schmidt","orcid":"https://orcid.org/0000-0002-7089-4842"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Robert Schmidt","raw_affiliation_strings":["Universit\u00e4t Hamburg, ZBH\u2212Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t Hamburg, ZBH\u2212Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany","institution_ids":["https://openalex.org/I159176309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031706136","display_name":"Raphael Klein","orcid":"https://orcid.org/0000-0002-5087-8730"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Raphael Klein","raw_affiliation_strings":["BioSolveIT GmbH, An der Ziegelei 79, 53757 Sankt Augustin, Germany"],"affiliations":[{"raw_affiliation_string":"BioSolveIT GmbH, An der Ziegelei 79, 53757 Sankt Augustin, Germany","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083205378","display_name":"Matthias Rarey","orcid":"https://orcid.org/0000-0002-9553-6531"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Matthias Rarey","raw_affiliation_strings":["Universit\u00e4t Hamburg, ZBH\u2212Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t Hamburg, ZBH\u2212Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany","institution_ids":["https://openalex.org/I159176309"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5083205378"],"corresponding_institution_ids":["https://openalex.org/I159176309"],"apc_list":null,"apc_paid":null,"fwci":6.6306,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.97222125,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"62","issue":"9","first_page":"2133","last_page":"2150"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9857000112533569,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9824000000953674,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.8257558345794678},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.7291910648345947},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.6210945844650269},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5988667011260986},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.5828084945678711},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5336056351661682},{"id":"https://openalex.org/keywords/enumeration","display_name":"Enumeration","score":0.4622388184070587},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4465388059616089},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3845008611679077},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.3812922239303589},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.3032844662666321},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2407625913619995},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.20378026366233826},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.18778124451637268},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1668717861175537},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.16030117869377136},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.0895063579082489}],"concepts":[{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.8257558345794678},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.7291910648345947},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6210945844650269},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5988667011260986},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.5828084945678711},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5336056351661682},{"id":"https://openalex.org/C156340839","wikidata":"https://www.wikidata.org/wiki/Q2704791","display_name":"Enumeration","level":2,"score":0.4622388184070587},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4465388059616089},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3845008611679077},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.3812922239303589},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.3032844662666321},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2407625913619995},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.20378026366233826},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.18778124451637268},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1668717861175537},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.16030117869377136},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0895063579082489},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","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},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.1c00640","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00640","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:34478299","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34478299","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1578639442","https://openalex.org/W1595350250","https://openalex.org/W1757990252","https://openalex.org/W1968680412","https://openalex.org/W1975147762","https://openalex.org/W1982597534","https://openalex.org/W1982870104","https://openalex.org/W1983478747","https://openalex.org/W1988037271","https://openalex.org/W2001431291","https://openalex.org/W2010099233","https://openalex.org/W2017254234","https://openalex.org/W2038702914","https://openalex.org/W2043509228","https://openalex.org/W2051658231","https://openalex.org/W2054934319","https://openalex.org/W2086320398","https://openalex.org/W2091950883","https://openalex.org/W2096725584","https://openalex.org/W2103626206","https://openalex.org/W2116007667","https://openalex.org/W2132802776","https://openalex.org/W2145546477","https://openalex.org/W2153747625","https://openalex.org/W2520588963","https://openalex.org/W2734731734","https://openalex.org/W2912171584","https://openalex.org/W2915245694","https://openalex.org/W2920995682","https://openalex.org/W2944975820","https://openalex.org/W2945996271","https://openalex.org/W2950098937","https://openalex.org/W2969630175","https://openalex.org/W2973030031","https://openalex.org/W3000292177","https://openalex.org/W3093697811","https://openalex.org/W3094640617","https://openalex.org/W3108672827","https://openalex.org/W3112653543","https://openalex.org/W3113296199"],"related_works":["https://openalex.org/W4200083444","https://openalex.org/W2973074952","https://openalex.org/W2142595462","https://openalex.org/W4283395020","https://openalex.org/W2140011931","https://openalex.org/W1965361886","https://openalex.org/W2107845562","https://openalex.org/W2994715302","https://openalex.org/W2537469692","https://openalex.org/W2345719659"],"abstract_inverted_index":{"Commercial":[0],"make-on-demand":[1,190],"compound":[2,197,207],"spaces":[3,140],"have":[4],"become":[5],"increasingly":[6],"popular":[7],"within":[8,79],"the":[9,45,54,97,107,118,143,166,169,181,215,220],"past":[10],"few":[11],"years.":[12],"Since":[13],"these":[14],"libraries":[15],"are":[16,22,38,99,112],"too":[17],"large":[18],"for":[19,49,142,165],"enumeration,":[20],"they":[21,43,129],"usually":[23],"accessed":[24],"using":[25],"combinatorial":[26,191],"fragment":[27,81,131,139],"space":[28],"technologies":[29],"like":[30],"FTrees-FS":[31],"and":[32,68,76,101,173],"SpaceLight.":[33],"Although":[34],"both":[35],"search":[36,48],"types":[37],"of":[39,88,96,106,117,168,176],"high":[40],"practical":[41],"impact,":[42],"lack":[44],"ability":[46],"to":[47,103,114,149,158,184,219,228],"precise":[50,69],"structural":[51],"features":[52],"on":[53,136,189],"atomic":[55],"level.":[56],"To":[57],"address":[58],"this":[59,121],"important":[60],"use":[61],"case,":[62],"we":[63],"developed":[64],"SpaceMACS":[65,83,123,135,179],"enabling":[66],"efficient":[67],"maximum":[70],"common":[71,125],"induced":[72],"substructure":[73,77],"(MCIS)":[74],"similarity":[75],"searches":[78],"chemical":[80],"spaces.":[82],"enumerates":[84],"a":[85,91,150,174,201,210],"user-defined":[86],"number":[87],"compounds":[89,116],"in":[90,226],"multistep":[92],"procedure.":[93],"First,":[94],"substructures":[95,126],"query":[98],"extracted":[100],"matched":[102],"all":[104,161],"fragments":[105],"space.":[108,119],"Then":[109],"partial":[110],"results":[111],"combined":[113],"actual":[115],"In":[120],"way,":[122],"identifies":[124],"even":[127],"if":[128],"cross":[130],"borders.":[132],"We":[133,155],"applied":[134],"three":[137],"commercial":[138],"searching":[141],"150":[144],"000":[145],"most":[146,230],"similar":[147],"analogs":[148,172,225],"glucosyltransferase":[151],"binder":[152],"from":[153,200],"literature.":[154],"were":[156],"able":[157],"find":[159],"almost":[160],"building":[162],"blocks":[163],"used":[164],"synthesis":[167],"90":[170],"listed":[171],"plethora":[175],"additional":[177],"results.":[178],"is":[180],"missing":[182],"link":[183],"enable":[185],"rational":[186],"drug":[187],"discovery":[188],"catalogs.":[192],"No":[193],"matter":[194],"whether":[195],"initial":[196],"suggestions":[198],"come":[199],"de":[202],"novo":[203],"design,":[204],"an":[205],"AI-based":[206],"generation,":[208],"or":[209],"medicinal":[211],"chemist's":[212],"drawing":[213],"board,":[214],"method":[216],"gives":[217],"access":[218],"structurally":[221],"closest":[222],"chemically":[223],"available":[224],"seconds":[227],"at":[229],"minutes.":[231]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":25},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":10}],"updated_date":"2026-03-04T09:10:02.777135","created_date":"2025-10-10T00:00:00"}