{"id":"https://openalex.org/W1996770801","doi":"https://doi.org/10.1021/ci960108r","title":"Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds","display_name":"Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds","publication_year":1997,"publication_date":"1997-01-01","ids":{"openalex":"https://openalex.org/W1996770801","doi":"https://doi.org/10.1021/ci960108r","mag":"1996770801"},"language":"en","primary_location":{"id":"doi:10.1021/ci960108r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960108r","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/A5057027219","display_name":"Mathew Hahn","orcid":null},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Mathew Hahn","raw_affiliation_strings":["Molecular Simulations Incorporated, 9685 Scranton Road, San Diego, California 92121"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Simulations Incorporated, 9685 Scranton Road, San Diego, California 92121","institution_ids":["https://openalex.org/I867333293"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5057027219"],"corresponding_institution_ids":["https://openalex.org/I867333293"],"apc_list":null,"apc_paid":null,"fwci":8.6938,"has_fulltext":false,"cited_by_count":108,"citation_normalized_percentile":{"value":0.98092869,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"37","issue":"1","first_page":"80","last_page":"86"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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":0.9900000095367432,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9879000186920166,"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/steric-effects","display_name":"Steric effects","score":0.8508323431015015},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.6684455871582031},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.6162867546081543},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6020928621292114},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.5681865215301514},{"id":"https://openalex.org/keywords/surface","display_name":"Surface (topology)","score":0.5312806367874146},{"id":"https://openalex.org/keywords/grid","display_name":"Grid","score":0.5126137137413025},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.498427152633667},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.47320622205734253},{"id":"https://openalex.org/keywords/volume","display_name":"Volume (thermodynamics)","score":0.460889995098114},{"id":"https://openalex.org/keywords/phase","display_name":"Phase (matter)","score":0.4434789717197418},{"id":"https://openalex.org/keywords/similitude","display_name":"Similitude","score":0.43611258268356323},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.42025381326675415},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3934585452079773},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3538408577442169},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.35334649682044983},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.32817840576171875},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.32799863815307617},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24749955534934998},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.23421227931976318},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.22810950875282288},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.213947594165802},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.19131675362586975},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.1577945351600647},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.08912625908851624}],"concepts":[{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.8508323431015015},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6684455871582031},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.6162867546081543},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6020928621292114},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.5681865215301514},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.5312806367874146},{"id":"https://openalex.org/C187691185","wikidata":"https://www.wikidata.org/wiki/Q2020720","display_name":"Grid","level":2,"score":0.5126137137413025},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.498427152633667},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.47320622205734253},{"id":"https://openalex.org/C20556612","wikidata":"https://www.wikidata.org/wiki/Q4469374","display_name":"Volume (thermodynamics)","level":2,"score":0.460889995098114},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.4434789717197418},{"id":"https://openalex.org/C143271835","wikidata":"https://www.wikidata.org/wiki/Q254515","display_name":"Similitude","level":2,"score":0.43611258268356323},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.42025381326675415},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3934585452079773},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3538408577442169},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.35334649682044983},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.32817840576171875},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.32799863815307617},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24749955534934998},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.23421227931976318},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.22810950875282288},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.213947594165802},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.19131675362586975},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.1577945351600647},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.08912625908851624},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"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/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci960108r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960108r","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":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1605923270","https://openalex.org/W1971409743","https://openalex.org/W2002271733","https://openalex.org/W2006569276","https://openalex.org/W2015787582","https://openalex.org/W2023713567","https://openalex.org/W2032865649","https://openalex.org/W2061360855","https://openalex.org/W2063831812","https://openalex.org/W2076368829","https://openalex.org/W2087179087","https://openalex.org/W2139293075","https://openalex.org/W2152629484","https://openalex.org/W2161634702","https://openalex.org/W4230466483"],"related_works":["https://openalex.org/W2023036309","https://openalex.org/W1972863456","https://openalex.org/W2089371831","https://openalex.org/W2052399476","https://openalex.org/W2810163160","https://openalex.org/W2037964119","https://openalex.org/W1494829770","https://openalex.org/W4220905048","https://openalex.org/W2372745973","https://openalex.org/W2366015234"],"abstract_inverted_index":{"Steric":[0],"shape":[1,23,27,77,117],"plays":[2],"a":[3,12,25,34,81,120],"crucial":[4],"role":[5],"in":[6,22,66,115],"receptor-ligand":[7],"binding.":[8],"This":[9],"paper":[10],"describes":[11],"three-phase":[13],"database":[14,118],"searching":[15],"strategy":[16],"for":[17,60],"rapidly":[18],"finding":[19],"compounds":[20,61,114],"similar":[21,65],"to":[24,96],"given":[26],"query.":[28],"The":[29,46,68,89],"query":[30],"is":[31,39,109],"constructed":[32],"from":[33,41],"receptor":[35],"surface":[36,98],"model":[37,99],"which":[38,62],"derived":[40],"one":[42],"or":[43],"more":[44],"structures.":[45],"first":[47,110],"phase":[48,70,91],"of":[49,122],"the":[50,53,72,97,116,128],"search":[51],"screens":[52],"database,":[54],"using":[55],"shape-based":[56],"indices":[57],"as":[58,119],"screens,":[59],"are":[63],"potentially":[64],"shape.":[67],"second":[69],"aligns":[71],"candidate":[73,94],"structures":[74,95],"and":[75,84,100,104,125],"evaluates":[76,101],"similarity":[78],"based":[79],"upon":[80],"grid-volume":[82],"comparison":[83],"optional":[85],"volume":[86],"overlap":[87],"optimization.":[88],"third":[90],"flexibly":[92],"fits":[93],"steric":[102],"strain":[103],"electrostatic":[105],"complementary.":[106],"Conformational":[107],"flexibility":[108],"addressed":[111],"by":[112,127],"representing":[113],"set":[121],"diverse":[123],"conformers":[124],"later":[126],"flexible":[129],"fitting":[130],"process.":[131]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":5}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
