{"id":"https://openalex.org/W2066345214","doi":"https://doi.org/10.1021/ci960463h","title":"Rapid Quantification of Molecular Diversity for Selective Database Acquisition","display_name":"Rapid Quantification of Molecular Diversity for Selective Database Acquisition","publication_year":1997,"publication_date":"1997-01-01","ids":{"openalex":"https://openalex.org/W2066345214","doi":"https://doi.org/10.1021/ci960463h","mag":"2066345214"},"language":"en","primary_location":{"id":"doi:10.1021/ci960463h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960463h","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/A5038769454","display_name":"David B. Turner","orcid":"https://orcid.org/0000-0001-6130-5914"},"institutions":[{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David B. Turner","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073254454","display_name":"Simon Tyrrell","orcid":"https://orcid.org/0000-0002-7789-6875"},"institutions":[{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Simon M. Tyrrell","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102885255","display_name":"Peter Willett","orcid":"https://orcid.org/0000-0003-4591-7173"},"institutions":[{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Peter Willett","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom","institution_ids":["https://openalex.org/I91136226"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5102885255"],"corresponding_institution_ids":["https://openalex.org/I91136226"],"apc_list":null,"apc_paid":null,"fwci":21.7847,"has_fulltext":false,"cited_by_count":104,"citation_normalized_percentile":{"value":0.99753257,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"37","issue":"1","first_page":"18","last_page":"22"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9919999837875366,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9793000221252441,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/pairwise-comparison","display_name":"Pairwise comparison","score":0.7071788311004639},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5628598928451538},{"id":"https://openalex.org/keywords/diversity","display_name":"Diversity (politics)","score":0.5623112320899963},{"id":"https://openalex.org/keywords/measure","display_name":"Measure (data warehouse)","score":0.5427236557006836},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5404407382011414},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.4834638237953186},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.33551880717277527},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.19960996508598328}],"concepts":[{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.7071788311004639},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5628598928451538},{"id":"https://openalex.org/C2781316041","wikidata":"https://www.wikidata.org/wiki/Q1230584","display_name":"Diversity (politics)","level":2,"score":0.5623112320899963},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.5427236557006836},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5404407382011414},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.4834638237953186},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.33551880717277527},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.19960996508598328},{"id":"https://openalex.org/C19165224","wikidata":"https://www.wikidata.org/wiki/Q23404","display_name":"Anthropology","level":1,"score":0.0},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ci960463h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960463h","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:CiteSeerX.psu:10.1.1.453.5860","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.453.5860","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"https://ueaeprints.uea.ac.uk/21320/1/Rapid_Quantification_of_Molecular_Diversity_for_Selective_Database_Acquisition.pdf","raw_type":"text"},{"id":"pmh:oai:ueaeprints.uea.ac.uk:21320","is_oa":false,"landing_page_url":"https://ueaeprints.uea.ac.uk/id/eprint/21320/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400384","display_name":"UEA Digital Repository (University of East Anglia)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1118541","host_organization_name":"University of East Anglia","host_organization_lineage":["https://openalex.org/I1118541"],"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":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W581598917","https://openalex.org/W1976451754","https://openalex.org/W1977429173","https://openalex.org/W1988473086","https://openalex.org/W2000376564","https://openalex.org/W2006199852","https://openalex.org/W2022558324","https://openalex.org/W2023532185","https://openalex.org/W2026910177","https://openalex.org/W2034411740","https://openalex.org/W2046878543","https://openalex.org/W2056177030","https://openalex.org/W2069530087","https://openalex.org/W2072598797","https://openalex.org/W3147295069"],"related_works":["https://openalex.org/W2487162673","https://openalex.org/W2942366970","https://openalex.org/W2793211469","https://openalex.org/W2949152769","https://openalex.org/W4372354731","https://openalex.org/W2562400057","https://openalex.org/W1692008701","https://openalex.org/W2597588799","https://openalex.org/W4360593462","https://openalex.org/W2194570607"],"abstract_inverted_index":{"There":[0],"is":[1,25,55],"an":[2,33],"increasing":[3],"need":[4],"to":[5],"expand":[6],"the":[7,11,43],"structural":[8,52,62],"diversity":[9,53],"of":[10,45,51,59],"molecules":[12],"investigated":[13],"in":[14,19],"lead-discovery":[15],"programs.":[16],"One":[17],"way":[18],"which":[20],"this":[21],"can":[22],"be":[23],"achieved":[24],"by":[26],"acquiring":[27],"external":[28,46],"datasets":[29,47],"that":[30,54],"will":[31],"enhance":[32],"existing":[34],"database.":[35],"This":[36],"paper":[37],"describes":[38],"a":[39,49],"rapid":[40],"procedure":[41],"for":[42],"selection":[44],"using":[48],"measure":[50],"calculated":[56],"from":[57],"sums":[58],"pairwise":[60],"intermolecular":[61],"similarities.":[63]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-08-26T07:47:46.906454","created_date":"2025-10-10T00:00:00"}