{"id":"https://openalex.org/W2033844351","doi":"https://doi.org/10.1021/ci00017a017","title":"Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity","display_name":"Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity","publication_year":1994,"publication_date":"1994-01-01","ids":{"openalex":"https://openalex.org/W2033844351","doi":"https://doi.org/10.1021/ci00017a017","mag":"2033844351"},"language":"en","primary_location":{"id":"doi:10.1021/ci00017a017","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00017a017","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"],"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/A5106078714","display_name":"Peter A. Bath","orcid":"https://orcid.org/0000-0002-6310-7396"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Peter A. Bath","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022600229","display_name":"Andrew R. Poirrette","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Andrew R. Poirrette","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102885255","display_name":"Peter Willett","orcid":"https://orcid.org/0000-0003-4591-7173"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Peter Willett","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5112773116","display_name":"Frank H. Allen","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Frank H. Allen","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5106078714"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":4.1723,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.94890586,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"34","issue":"1","first_page":"141","last_page":"147"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9448000192642212,"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":0.9448000192642212,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9430999755859375,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12016","display_name":"Web Data Mining and Analysis","score":0.9178000092506409,"subfield":{"id":"https://openalex.org/subfields/1710","display_name":"Information Systems"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/icon","display_name":"Icon","score":0.6976527571678162},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.692064642906189},{"id":"https://openalex.org/keywords/citation","display_name":"Citation","score":0.6792495250701904},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.6594257354736328},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6345961689949036},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.5323230624198914},{"id":"https://openalex.org/keywords/reuse","display_name":"Reuse","score":0.472690612077713},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.2932443618774414},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2636195719242096},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.16150572896003723},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.08136898279190063}],"concepts":[{"id":"https://openalex.org/C2778447006","wikidata":"https://www.wikidata.org/wiki/Q1156474","display_name":"Icon","level":2,"score":0.6976527571678162},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.692064642906189},{"id":"https://openalex.org/C2778805511","wikidata":"https://www.wikidata.org/wiki/Q1713","display_name":"Citation","level":2,"score":0.6792495250701904},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.6594257354736328},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6345961689949036},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.5323230624198914},{"id":"https://openalex.org/C206588197","wikidata":"https://www.wikidata.org/wiki/Q846574","display_name":"Reuse","level":2,"score":0.472690612077713},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.2932443618774414},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2636195719242096},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.16150572896003723},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.08136898279190063},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"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/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci00017a017","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00017a017","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":"pmh:oai:eprints.whiterose.ac.uk:9157","is_oa":false,"landing_page_url":"http://eprints.whiterose.ac.uk/9157/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400854","display_name":"White Rose Research Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3175319091","https://openalex.org/W2056060060","https://openalex.org/W1504514227","https://openalex.org/W2076882245","https://openalex.org/W220677501","https://openalex.org/W2175435306","https://openalex.org/W4360922125","https://openalex.org/W2981902742","https://openalex.org/W4207071872","https://openalex.org/W3119771840"],"abstract_inverted_index":{"This":[0],"paper":[1],"compares":[2],"several":[3],"fragment-based":[4],"measures":[5,54],"that":[6,24,80,93],"can":[7],"be":[8],"used":[9],"to":[10],"quantify":[11],"the":[12,52,76,94,98],"degree":[13],"of":[14,17,51,73],"similarity&#13;\\nbetween":[15],"pairs":[16],"three-dimensional":[18],"(3-D)":[19],"chemical":[20],"structures.":[21],"The":[22,49],"fragments":[23,96],"are":[25,68,97],"considered":[26],"contain":[27],"two,&#13;\\nthree,":[28],"or":[29,38],"four":[30],"atoms":[31],"and":[32,64,70],"encode":[33],"distance":[34],"information,":[35],"angular":[36],"information":[37],"both":[39],"but":[40],"do":[41],"not":[42],"involve":[43],"chemical&#13;\\ninformation":[44],"such":[45],"as":[46],"atomic":[47],"type.":[48],"effectiveness":[50],"various":[53],"is":[55],"compared":[56],"using":[57],"eight":[58,85],"literature&#13;\\ndatasets":[59],"for":[60],"which":[61],"biological-activity":[62],"data":[63],"calculated":[65],"3-D":[66],"structures":[67],"available,":[69],"a":[71],"set":[72],"carbohydrate&#13;\\nstructures":[74],"from":[75],"Cambridge":[77],"Structural":[78],"Database":[79],"have":[81],"been":[82],"classified":[83],"into":[84],"distinct":[86],"groups.&#13;\\nSimilarity":[87],"searches":[88],"on":[89],"these":[90],"datasets":[91],"suggest":[92],"four-atom":[95],"most":[99],"effective.":[100]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
