{"id":"https://openalex.org/W2064789519","doi":"https://doi.org/10.1021/ci400620f","title":"Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method","display_name":"Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method","publication_year":2014,"publication_date":"2014-02-25","ids":{"openalex":"https://openalex.org/W2064789519","doi":"https://doi.org/10.1021/ci400620f","mag":"2064789519","pmid":"https://pubmed.ncbi.nlm.nih.gov/24568118"},"language":"en","primary_location":{"id":"doi:10.1021/ci400620f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400620f","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"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/A5050158385","display_name":"Adri\u00e1n Kal\u00e1szi","orcid":null},"institutions":[{"id":"https://openalex.org/I4210134421","display_name":"INTRASOFT International (Luxembourg)","ror":"https://ror.org/02zn9x324","country_code":"LU","type":"company","lineage":["https://openalex.org/I4210134421","https://openalex.org/I86100027"]}],"countries":["LU"],"is_corresponding":true,"raw_author_name":"Adri\u00e1n Kal\u00e1szi","raw_affiliation_strings":["ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary, 1037","ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary , 1037"],"affiliations":[{"raw_affiliation_string":"ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary, 1037","institution_ids":["https://openalex.org/I4210134421"]},{"raw_affiliation_string":"ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary , 1037","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061484392","display_name":"D\u00e1niel Szisz","orcid":null},"institutions":[{"id":"https://openalex.org/I4210134421","display_name":"INTRASOFT International (Luxembourg)","ror":"https://ror.org/02zn9x324","country_code":"LU","type":"company","lineage":["https://openalex.org/I4210134421","https://openalex.org/I86100027"]}],"countries":["LU"],"is_corresponding":false,"raw_author_name":"D\u00e1niel Szisz","raw_affiliation_strings":["ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary, 1037","ChemAxon Ltd., Graphisoft park, Zahony#R#u. 7, Budapest, Hungary, 1037"],"affiliations":[{"raw_affiliation_string":"ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary, 1037","institution_ids":["https://openalex.org/I4210134421"]},{"raw_affiliation_string":"ChemAxon Ltd., Graphisoft park, Zahony#R#u. 7, Budapest, Hungary, 1037","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017094917","display_name":"G\u00e1bor Imre","orcid":"https://orcid.org/0009-0007-8346-8352"},"institutions":[{"id":"https://openalex.org/I4210134421","display_name":"INTRASOFT International (Luxembourg)","ror":"https://ror.org/02zn9x324","country_code":"LU","type":"company","lineage":["https://openalex.org/I4210134421","https://openalex.org/I86100027"]}],"countries":["LU"],"is_corresponding":false,"raw_author_name":"G\u00e1bor Imre","raw_affiliation_strings":["ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary, 1037","ChemAxon Ltd., Graphisoft park, Zahony#R#u. 7, Budapest, Hungary, 1037"],"affiliations":[{"raw_affiliation_string":"ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary, 1037","institution_ids":["https://openalex.org/I4210134421"]},{"raw_affiliation_string":"ChemAxon Ltd., Graphisoft park, Zahony#R#u. 7, Budapest, Hungary, 1037","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010325648","display_name":"T\u00edmea Polg\u00e1r","orcid":"https://orcid.org/0000-0002-1367-6128"},"institutions":[{"id":"https://openalex.org/I4210134421","display_name":"INTRASOFT International (Luxembourg)","ror":"https://ror.org/02zn9x324","country_code":"LU","type":"company","lineage":["https://openalex.org/I4210134421","https://openalex.org/I86100027"]}],"countries":["LU"],"is_corresponding":false,"raw_author_name":"T\u00edmea Polg\u00e1r","raw_affiliation_strings":["ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary, 1037","ChemAxon Ltd., Graphisoft park, Zahony#R#u. 7, Budapest, Hungary, 1037"],"affiliations":[{"raw_affiliation_string":"ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary, 1037","institution_ids":["https://openalex.org/I4210134421"]},{"raw_affiliation_string":"ChemAxon Ltd., Graphisoft park, Zahony#R#u. 7, Budapest, Hungary, 1037","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5050158385"],"corresponding_institution_ids":["https://openalex.org/I4210134421"],"apc_list":null,"apc_paid":null,"fwci":5.6973,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.96423507,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"54","issue":"4","first_page":"1036","last_page":"1049"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9923999905586243,"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"}},{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9912999868392944,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8309639096260071},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7116497755050659},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5009377002716064},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.48606470227241516},{"id":"https://openalex.org/keywords/consistency","display_name":"Consistency (knowledge bases)","score":0.4542364478111267},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.31836801767349243},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.23227086663246155},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09815743565559387}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8309639096260071},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7116497755050659},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5009377002716064},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.48606470227241516},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.4542364478111267},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.31836801767349243},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.23227086663246155},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09815743565559387}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400620f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400620f","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:24568118","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24568118","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.6499999761581421,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W646628079","https://openalex.org/W1968319881","https://openalex.org/W1971458166","https://openalex.org/W1974880836","https://openalex.org/W1978367874","https://openalex.org/W1979597166","https://openalex.org/W1980880280","https://openalex.org/W1982870104","https://openalex.org/W1984416661","https://openalex.org/W1986182042","https://openalex.org/W1988022890","https://openalex.org/W1988909822","https://openalex.org/W1989856356","https://openalex.org/W1993757068","https://openalex.org/W1995311106","https://openalex.org/W1995850373","https://openalex.org/W2008732224","https://openalex.org/W2011041667","https://openalex.org/W2011480702","https://openalex.org/W2012875369","https://openalex.org/W2013090273","https://openalex.org/W2015461838","https://openalex.org/W2024610405","https://openalex.org/W2027065525","https://openalex.org/W2037111659","https://openalex.org/W2038361288","https://openalex.org/W2042110087","https://openalex.org/W2042197305","https://openalex.org/W2042624251","https://openalex.org/W2044735125","https://openalex.org/W2045391529","https://openalex.org/W2047568911","https://openalex.org/W2052955913","https://openalex.org/W2056881083","https://openalex.org/W2059074749","https://openalex.org/W2060153789","https://openalex.org/W2062428159","https://openalex.org/W2062491057","https://openalex.org/W2062792224","https://openalex.org/W2065838297","https://openalex.org/W2066580628","https://openalex.org/W2078774274","https://openalex.org/W2081618506","https://openalex.org/W2082670236","https://openalex.org/W2084651007","https://openalex.org/W2085822586","https://openalex.org/W2086729168","https://openalex.org/W2091260212","https://openalex.org/W2091515885","https://openalex.org/W2093876128","https://openalex.org/W2093887844","https://openalex.org/W2102143769","https://openalex.org/W2116064497","https://openalex.org/W2121286049","https://openalex.org/W2121895929","https://openalex.org/W2125792789","https://openalex.org/W2127760066","https://openalex.org/W2144659448","https://openalex.org/W2149023871","https://openalex.org/W2154820487","https://openalex.org/W2166852927","https://openalex.org/W2210796249","https://openalex.org/W2242987777","https://openalex.org/W2414658016","https://openalex.org/W3129025090"],"related_works":["https://openalex.org/W3180887190","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W2062768126","https://openalex.org/W3003855012","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838"],"abstract_inverted_index":{"3D":[0,85],"shape-":[1],"or":[2,87],"volume-based":[3],"virtual":[4,77],"screening":[5,78],"is":[6,108],"a":[7,17,55,72,111],"broadly":[8],"used":[9,99],"approach":[10],"in":[11,24,110],"drug":[12],"discovery.":[13],"In":[14],"recent":[15],"years":[16],"large":[18,56],"number":[19,57],"of":[20,47,58,116,124],"publications":[21],"have":[22],"appeared":[23],"which":[25],"these":[26],"tools":[27],"were":[28,66],"compared":[29],"not":[30,82],"only":[31],"to":[32,36,54,91],"competitive":[33],"methods":[34],"but":[35],"docking":[37,48],"studies":[38],"as":[39],"well.":[40],"Studies":[41],"often":[42],"showed":[43],"that":[44,80],"the":[45,114,122],"effectiveness":[46],"could":[49],"be":[50,98],"highly":[51],"variable":[52],"due":[53],"possible":[59],"confounding":[60],"factors,":[61],"while":[62],"ligand-based,":[63],"shape-based":[64,76],"approaches":[65],"more":[67],"consistent.":[68],"Here,":[69],"we":[70],"describe":[71],"novel,":[73],"fully":[74],"flexible":[75],"algorithm":[79,107],"does":[81],"require":[83],"previous":[84],"conformation":[86],"conformer":[88],"generation.":[89],"Due":[90],"its":[92],"solid":[93],"consistency":[94],"it":[95],"can":[96],"easily":[97],"on":[100,121],"desktop":[101],"computers":[102],"by":[103],"non-expert":[104],"scientists.":[105],"The":[106],"demonstrated":[109],"study":[112],"for":[113],"investigation":[115],"\u03b2-secretase":[117],"inhibitors":[118],"and":[119],"benchmarked":[120],"Directory":[123],"Useful":[125],"Decoys":[126],"data":[127],"set.":[128]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}