{"id":"https://openalex.org/W1987027966","doi":"https://doi.org/10.1021/ci960002w","title":"Similarity Searching in Files of Three-Dimensional Chemical Structures:\u2009 Flexible Field-Based Searching of Molecular Electrostatic Potentials","display_name":"Similarity Searching in Files of Three-Dimensional Chemical Structures:\u2009 Flexible Field-Based Searching of Molecular Electrostatic Potentials","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W1987027966","doi":"https://doi.org/10.1021/ci960002w","mag":"1987027966"},"language":"en","primary_location":{"id":"doi:10.1021/ci960002w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960002w","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/A5019188874","display_name":"David A. Thorner","orcid":null},"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 A. Thorner","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, UK"],"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, UK","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002092202","display_name":"David Wild","orcid":null},"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 J. Wild","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, UK"],"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, UK","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"middle","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, UK"],"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, UK","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072556242","display_name":"P. Matthew Wright","orcid":null},"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":"P. Matthew Wright","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, UK"],"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, UK","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":9.1935,"has_fulltext":false,"cited_by_count":75,"citation_normalized_percentile":{"value":0.98369169,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"36","issue":"4","first_page":"900","last_page":"908"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983000159263611,"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":0.9983000159263611,"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":0.9886000156402588,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9776999950408936,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.7625200748443604},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.7535982131958008},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5614451766014099},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4906262457370758},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4745769500732422},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.43057286739349365},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.4196017384529114},{"id":"https://openalex.org/keywords/genetic-algorithm","display_name":"Genetic algorithm","score":0.41860732436180115},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3990061581134796},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.35257264971733093},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3402659296989441},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3359684348106384},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.33344388008117676},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2606930136680603},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.25908005237579346},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.21900802850723267},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.13065475225448608},{"id":"https://openalex.org/keywords/pure-mathematics","display_name":"Pure mathematics","score":0.07754150032997131},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.07530325651168823},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.07325783371925354},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.07113909721374512}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.7625200748443604},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.7535982131958008},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5614451766014099},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4906262457370758},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4745769500732422},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.43057286739349365},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.4196017384529114},{"id":"https://openalex.org/C8880873","wikidata":"https://www.wikidata.org/wiki/Q187787","display_name":"Genetic algorithm","level":2,"score":0.41860732436180115},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3990061581134796},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.35257264971733093},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3402659296989441},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3359684348106384},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.33344388008117676},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2606930136680603},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.25908005237579346},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21900802850723267},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.13065475225448608},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.07754150032997131},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.07530325651168823},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.07325783371925354},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07113909721374512},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci960002w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960002w","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"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1967252833","https://openalex.org/W1976630063","https://openalex.org/W1978431904","https://openalex.org/W1986139296","https://openalex.org/W1988256217","https://openalex.org/W2003861094","https://openalex.org/W2007570703","https://openalex.org/W2010857114","https://openalex.org/W2033293438","https://openalex.org/W2037111659","https://openalex.org/W2046490757","https://openalex.org/W2048401278","https://openalex.org/W2050303184","https://openalex.org/W2068154266","https://openalex.org/W2070426224","https://openalex.org/W2080227273","https://openalex.org/W2084541152","https://openalex.org/W2085211204","https://openalex.org/W2088368893","https://openalex.org/W2092809031","https://openalex.org/W2093451114","https://openalex.org/W2122689321","https://openalex.org/W2134587536","https://openalex.org/W2159081899","https://openalex.org/W2161035996","https://openalex.org/W3023540311"],"related_works":["https://openalex.org/W1987966112","https://openalex.org/W1963790256","https://openalex.org/W4292296636","https://openalex.org/W4206415530","https://openalex.org/W2384995271","https://openalex.org/W2089108696","https://openalex.org/W2074014730","https://openalex.org/W2383633458","https://openalex.org/W2090768198","https://openalex.org/W22579956"],"abstract_inverted_index":{"Similarity":[0],"measures":[1,42],"based":[2],"on":[3,34],"the":[4,14,28,35,59,67,93,96],"molecular":[5,32],"electrostatic":[6],"potential":[7],"(MEP)":[8],"have":[9,79],"been":[10,80,89],"used":[11],"to":[12,54,65],"quantify":[13],"degree":[15],"of":[16,20,30,45,61,98,100,105,114],"resemblance":[17],"between":[18,95],"pairs":[19,99],"rigid":[21,133],"three-dimensional":[22],"(3-D)":[23],"molecules.":[24,135],"This":[25],"paper":[26],"discusses":[27],"effect":[29],"including":[31],"flexibility":[33],"similarities":[36],"that":[37,72,87,119],"are":[38],"calculated":[39],"using":[40,62],"such":[41],"in":[43,69],"searches":[44],"large":[46],"3-D":[47,116,134],"databases.":[48],"Experiments":[49,109],"with":[50,82,110],"a":[51,83,128],"graph-theoretic":[52],"approach":[53],"MEP-based":[55],"similarity":[56,94],"searching":[57,132],"demonstrate":[58],"limitations":[60],"multiple":[63],"conformations":[64],"represent":[66],"variations":[68],"an":[70],"MEP":[71],"arise":[73],"from":[74],"torsional":[75],"flexibility.":[76],"Better":[77],"results":[78],"obtained":[81],"genetic":[84],"algorithm":[85],"(GA)":[86],"has":[88],"developed":[90],"for":[91,131],"calculating":[92],"MEPs":[97],"molecules,":[101],"one":[102],"or":[103],"both":[104],"which":[106],"is":[107],"flexible.":[108],"two":[111],"small":[112],"files":[113],"flexible":[115],"structures":[117],"show":[118],"this":[120],"GA":[121,130],"identifies":[122],"significantly":[123],"better":[124],"alignments":[125],"than":[126],"does":[127],"comparable":[129]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}