{"id":"https://openalex.org/W1578639442","doi":"https://doi.org/10.1023/a:1011144622059","title":"Similarity searching in large combinatorial chemistry spaces","display_name":"Similarity searching in large combinatorial chemistry spaces","publication_year":2001,"publication_date":"2001-06-01","ids":{"openalex":"https://openalex.org/W1578639442","doi":"https://doi.org/10.1023/a:1011144622059","mag":"1578639442","pmid":"https://pubmed.ncbi.nlm.nih.gov/11495223"},"language":"en","primary_location":{"id":"doi:10.1023/a:1011144622059","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1011144622059","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5083205378","display_name":"Matthias Rarey","orcid":"https://orcid.org/0000-0002-9553-6531"},"institutions":[{"id":"https://openalex.org/I29955533","display_name":"Center for Information Technology","ror":"https://ror.org/03jh5a977","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I29955533"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matthias Rarey","raw_affiliation_strings":["GMD-German National Research Center for Information Technology, Institute for Algorithms and Scientific Computing, Sankt Augustin. rarey@gmd.de","GMD \u2014 German National Research Center for Information Technology, Institute for Algorithms and Scientific Computing (SCAI), Sankt Augustin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"GMD-German National Research Center for Information Technology, Institute for Algorithms and Scientific Computing, Sankt Augustin. rarey@gmd.de","institution_ids":["https://openalex.org/I29955533"]},{"raw_affiliation_string":"GMD \u2014 German National Research Center for Information Technology, Institute for Algorithms and Scientific Computing (SCAI), Sankt Augustin, Germany","institution_ids":["https://openalex.org/I29955533"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074020921","display_name":"Martin St\u00e5hl","orcid":"https://orcid.org/0000-0002-6984-360X"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Martin Stahl","raw_affiliation_strings":["Pharmaceutical Division, Molecular Design and Bioinformatics, F. Hoffmann \u2013 La Roche AG, CH-4070, Basel, Switzerland","Pharmaceutical Division, Molecular Design and Bioinformatics, F. Hoffmann \u2013 La Roche AG, Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmaceutical Division, Molecular Design and Bioinformatics, F. Hoffmann \u2013 La Roche AG, CH-4070, Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]},{"raw_affiliation_string":"Pharmaceutical Division, Molecular Design and Bioinformatics, F. Hoffmann \u2013 La Roche AG, Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":6.8685,"has_fulltext":false,"cited_by_count":146,"citation_normalized_percentile":{"value":0.96967027,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"15","issue":"6","first_page":"497","last_page":"520"},"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9907000064849854,"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":0.9865999817848206,"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/similarity","display_name":"Similarity (geometry)","score":0.5878559947013855},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5704750418663025},{"id":"https://openalex.org/keywords/tree","display_name":"Tree (set theory)","score":0.5450820922851562},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4858505427837372},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.47697338461875916},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.4243807792663574},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3930892050266266},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3625073730945587},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3505399227142334},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.2938902974128723},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.12323150038719177}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5878559947013855},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5704750418663025},{"id":"https://openalex.org/C113174947","wikidata":"https://www.wikidata.org/wiki/Q2859736","display_name":"Tree (set theory)","level":2,"score":0.5450820922851562},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4858505427837372},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.47697338461875916},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.4243807792663574},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3930892050266266},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3625073730945587},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3505399227142334},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.2938902974128723},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.12323150038719177},{"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/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"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/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000804","descriptor_name":"Angiotensin II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000804","descriptor_name":"Angiotensin II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000804","descriptor_name":"Angiotensin II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D006634","descriptor_name":"Histamine H1 Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006634","descriptor_name":"Histamine H1 Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006634","descriptor_name":"Histamine H1 Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007527","descriptor_name":"Isoenzymes","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D007527","descriptor_name":"Isoenzymes","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D007527","descriptor_name":"Isoenzymes","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011451","descriptor_name":"Prostaglandin-Endoperoxide Synthases","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011451","descriptor_name":"Prostaglandin-Endoperoxide Synthases","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011451","descriptor_name":"Prostaglandin-Endoperoxide Synthases","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D015842","descriptor_name":"Serine Proteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015842","descriptor_name":"Serine Proteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015842","descriptor_name":"Serine Proteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016861","descriptor_name":"Cyclooxygenase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D016861","descriptor_name":"Cyclooxygenase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D016861","descriptor_name":"Cyclooxygenase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D016861","descriptor_name":"Cyclooxygenase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016861","descriptor_name":"Cyclooxygenase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016861","descriptor_name":"Cyclooxygenase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017448","descriptor_name":"Receptors, Dopamine D2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D017448","descriptor_name":"Receptors, Dopamine D2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D017448","descriptor_name":"Receptors, Dopamine D2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018491","descriptor_name":"Dopamine Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D050638","descriptor_name":"Receptors, Dopamine D4","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D050638","descriptor_name":"Receptors, Dopamine D4","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D050638","descriptor_name":"Receptors, Dopamine D4","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051546","descriptor_name":"Cyclooxygenase 2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051546","descriptor_name":"Cyclooxygenase 2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051546","descriptor_name":"Cyclooxygenase 2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1023/a:1011144622059","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1011144622059","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:11495223","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11495223","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:fraunhofer.de:N-38924","is_oa":false,"landing_page_url":"http://publica.fraunhofer.de/documents/N-38924.html","pdf_url":null,"source":{"id":"https://openalex.org/S4306400801","display_name":"Publikationsdatenbank der Fraunhofer-Gesellschaft (Fraunhofer-Gesellschaft)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4923324","host_organization_name":"Fraunhofer-Gesellschaft","host_organization_lineage":["https://openalex.org/I4923324"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Fraunhofer SCAI","raw_type":"Journal Article"},{"id":"pmh:oai:publica.fraunhofer.de:publica/199094","is_oa":false,"landing_page_url":"https://publica.fraunhofer.de/handle/publica/199094","pdf_url":null,"source":{"id":"https://openalex.org/S4306400318","display_name":"Fraunhofer-Publica (Fraunhofer-Gesellschaft)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4923324","host_organization_name":"Fraunhofer-Gesellschaft","host_organization_lineage":["https://openalex.org/I4923324"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W1484101819","https://openalex.org/W1538011504","https://openalex.org/W1539947917","https://openalex.org/W1562424368","https://openalex.org/W1592238003","https://openalex.org/W1595350250","https://openalex.org/W1602245362","https://openalex.org/W1605923270","https://openalex.org/W1966041739","https://openalex.org/W1966164508","https://openalex.org/W1975147762","https://openalex.org/W1982481962","https://openalex.org/W1991286793","https://openalex.org/W1996171036","https://openalex.org/W2015875329","https://openalex.org/W2028015715","https://openalex.org/W2038584362","https://openalex.org/W2042035902","https://openalex.org/W2063331957","https://openalex.org/W2067210562","https://openalex.org/W2073350805","https://openalex.org/W2074978479","https://openalex.org/W2094939200","https://openalex.org/W2096729078","https://openalex.org/W2114779636","https://openalex.org/W2129676472","https://openalex.org/W2158369502","https://openalex.org/W2166699495","https://openalex.org/W4231417088","https://openalex.org/W6818843161"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2348531541","https://openalex.org/W2045393060","https://openalex.org/W2349359195","https://openalex.org/W2102022192","https://openalex.org/W4306743622","https://openalex.org/W2365333639","https://openalex.org/W2355215981","https://openalex.org/W2901485761"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":10},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":9}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
