{"id":"https://openalex.org/W2141303613","doi":"https://doi.org/10.1186/1758-2946-4-27","title":"USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints","display_name":"USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints","publication_year":2012,"publication_date":"2012-11-06","ids":{"openalex":"https://openalex.org/W2141303613","doi":"https://doi.org/10.1186/1758-2946-4-27","mag":"2141303613","pmid":"https://pubmed.ncbi.nlm.nih.gov/23131020"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-4-27","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-4-27","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-4-27","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/10.1186/1758-2946-4-27","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059281150","display_name":"Adrian Schreyer","orcid":"https://orcid.org/0000-0001-5270-3742"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Adrian M Schreyer","raw_affiliation_strings":["Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA, Cambridge, United Kingdom. ams214@cam.ac.uk","Department of Biochemistry, University of Cambridge, Cambridge, United Kingdom,"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA, Cambridge, United Kingdom. ams214@cam.ac.uk","institution_ids":[]},{"raw_affiliation_string":"Department of Biochemistry, University of Cambridge, Cambridge, United Kingdom,","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001029093","display_name":"Tom L. Blundell","orcid":"https://orcid.org/0000-0002-2708-8992"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Tom Blundell","raw_affiliation_strings":["Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA, Cambridge, United Kingdom","Department of Biochemistry, University of Cambridge, Cambridge, United Kingdom,"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA, Cambridge, United Kingdom","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Biochemistry, University of Cambridge, Cambridge, United Kingdom,","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5059281150"],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":4.8814,"has_fulltext":true,"cited_by_count":122,"citation_normalized_percentile":{"value":0.95551546,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"4","issue":"1","first_page":"27","last_page":"27"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9796000123023987,"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/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9616000056266785,"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/virtual-screening","display_name":"Virtual screening","score":0.7935179471969604},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7883471250534058},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.676606297492981},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4775981903076172},{"id":"https://openalex.org/keywords/extension","display_name":"Extension (predicate logic)","score":0.4531259536743164},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.44325679540634155},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.43739399313926697},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.4036864638328552},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.38863956928253174},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21855536103248596},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.09907662868499756}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7935179471969604},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7883471250534058},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.676606297492981},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4775981903076172},{"id":"https://openalex.org/C2778029271","wikidata":"https://www.wikidata.org/wiki/Q5421931","display_name":"Extension (predicate logic)","level":2,"score":0.4531259536743164},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.44325679540634155},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.43739399313926697},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.4036864638328552},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.38863956928253174},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21855536103248596},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.09907662868499756},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/1758-2946-4-27","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-4-27","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-4-27","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:23131020","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23131020","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:doaj.org/article:9dff7c5f9064463e8df352b5fb9eb350","is_oa":true,"landing_page_url":"https://doaj.org/article/9dff7c5f9064463e8df352b5fb9eb350","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 4, Iss 1, p 27 (2012)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:2513727","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3505738","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"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-4-27","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-4-27","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-4-27","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":[{"id":"https://metadata.un.org/sdg/10","score":0.7599999904632568,"display_name":"Reduced inequalities"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320311904","display_name":"Wellcome Trust","ror":"https://ror.org/029chgv08"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2141303613.pdf","grobid_xml":"https://content.openalex.org/works/W2141303613.grobid-xml"},"referenced_works_count":21,"referenced_works":["https://openalex.org/W1555648817","https://openalex.org/W1573160830","https://openalex.org/W1968319881","https://openalex.org/W1989856356","https://openalex.org/W1993496775","https://openalex.org/W1997575697","https://openalex.org/W2003483025","https://openalex.org/W2003896599","https://openalex.org/W2023004460","https://openalex.org/W2027065525","https://openalex.org/W2029657049","https://openalex.org/W2057350662","https://openalex.org/W2060153789","https://openalex.org/W2070332197","https://openalex.org/W2075894968","https://openalex.org/W2093814531","https://openalex.org/W2096541451","https://openalex.org/W2125792789","https://openalex.org/W2130479394","https://openalex.org/W2165843192","https://openalex.org/W2170164763"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2061401330","https://openalex.org/W3041915240","https://openalex.org/W2055137136","https://openalex.org/W2077097504","https://openalex.org/W2080809815","https://openalex.org/W1580389218","https://openalex.org/W2969563261"],"abstract_inverted_index":{"USRCAT":[0,54],"provides":[1],"a":[2,44],"solution":[3],"to":[4,24,31,56,72],"the":[5,12,37],"lack":[6],"of":[7],"atom":[8],"type":[9],"information":[10],"in":[11,29,52],"USR":[13],"algorithm.":[14],"Researchers,":[15],"particularly":[16],"those":[17],"with":[18],"only":[19],"limited":[20],"resources,":[21],"who":[22],"wish":[23],"use":[25],"ligand-based":[26],"virtual":[27],"screening":[28],"order":[30],"discover":[32],"new":[33],"hits,":[34],"will":[35],"benefit":[36],"most.":[38],"Online":[39],"chemical":[40],"databases":[41],"that":[42],"offer":[43],"shape-based":[45],"similarity":[46],"method":[47],"might":[48],"also":[49],"find":[50],"advantage":[51],"using":[53],"due":[55],"its":[57],"accuracy":[58],"and":[59,67],"performance.":[60],"The":[61],"source":[62],"code":[63],"is":[64],"freely":[65],"available":[66],"can":[68],"easily":[69],"be":[70],"modified":[71],"fit":[73],"specific":[74],"needs.":[75]},"counts_by_year":[{"year":2025,"cited_by_count":11},{"year":2024,"cited_by_count":22},{"year":2023,"cited_by_count":19},{"year":2022,"cited_by_count":9},{"year":2021,"cited_by_count":12},{"year":2020,"cited_by_count":12},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":3}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}