{"id":"https://openalex.org/W2061789405","doi":"https://doi.org/10.1021/ci025554v","title":"DISE:\u2009 Directed Sphere Exclusion","display_name":"DISE:\u2009 Directed Sphere Exclusion","publication_year":2002,"publication_date":"2002-11-28","ids":{"openalex":"https://openalex.org/W2061789405","doi":"https://doi.org/10.1021/ci025554v","mag":"2061789405","pmid":"https://pubmed.ncbi.nlm.nih.gov/12546567"},"language":"en","primary_location":{"id":"doi:10.1021/ci025554v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci025554v","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","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/A5022225535","display_name":"Alberto Gobbi","orcid":"https://orcid.org/0000-0003-0434-9237"},"institutions":[{"id":"https://openalex.org/I4210136765","display_name":"Tracon Pharmaceuticals (United States)","ror":"https://ror.org/04vam3d04","country_code":"US","type":"company","lineage":["https://openalex.org/I4210136765"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alberto Gobbi","raw_affiliation_strings":["Anadys Pharmaceuticals Inc., San Diego, California 92121","Anadys Pharmaceuticals Inc., San Diego, California 92121, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Anadys Pharmaceuticals Inc., San Diego, California 92121","institution_ids":[]},{"raw_affiliation_string":"Anadys Pharmaceuticals Inc., San Diego, California 92121, USA","institution_ids":["https://openalex.org/I4210136765"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044000859","display_name":"Man\u2010Ling Lee","orcid":"https://orcid.org/0000-0002-1107-7818"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Man-Ling Lee","raw_affiliation_strings":["Anadys Pharmaceuticals Inc., San Diego, California 92121"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Anadys Pharmaceuticals Inc., San Diego, California 92121","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5044000859"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.7539,"has_fulltext":false,"cited_by_count":63,"citation_normalized_percentile":{"value":0.68120301,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"43","issue":"1","first_page":"317","last_page":"323"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9998999834060669,"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/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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9872999787330627,"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/measure","display_name":"Measure (data warehouse)","score":0.6661316156387329},{"id":"https://openalex.org/keywords/interpretation","display_name":"Interpretation (philosophy)","score":0.6583216190338135},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.5159497857093811},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.47332248091697693},{"id":"https://openalex.org/keywords/distribution","display_name":"Distribution (mathematics)","score":0.45057278871536255},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4366476237773895},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.43200865387916565},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.3931192457675934},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.15525484085083008},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.13877198100090027}],"concepts":[{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.6661316156387329},{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.6583216190338135},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.5159497857093811},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.47332248091697693},{"id":"https://openalex.org/C110121322","wikidata":"https://www.wikidata.org/wiki/Q865811","display_name":"Distribution (mathematics)","level":2,"score":0.45057278871536255},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4366476237773895},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.43200865387916565},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.3931192457675934},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.15525484085083008},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.13877198100090027},{"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/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci025554v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci025554v","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":"pmid:12546567","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12546567","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/10","display_name":"Reduced inequalities","score":0.8199999928474426}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":9,"referenced_works":["https://openalex.org/W1594341127","https://openalex.org/W1988357837","https://openalex.org/W2002009218","https://openalex.org/W2005685204","https://openalex.org/W2009588798","https://openalex.org/W2031498906","https://openalex.org/W2039453158","https://openalex.org/W2040389962","https://openalex.org/W2060907307"],"related_works":["https://openalex.org/W3183204001","https://openalex.org/W4327743144","https://openalex.org/W4386782890","https://openalex.org/W4313320911","https://openalex.org/W2607424049","https://openalex.org/W4245077728","https://openalex.org/W2185941092","https://openalex.org/W3210948575","https://openalex.org/W4255837520","https://openalex.org/W2348623473"],"abstract_inverted_index":{"The":[0],"Sphere":[1,54,61,71],"Exclusion":[2,55,62,72],"algorithm":[3,7,73],"is":[4,31,93],"a":[5,57,76],"well-known":[6],"used":[8],"to":[9,101],"select":[10],"diverse":[11],"subsets":[12],"from":[13],"chemical-compound":[14],"libraries":[15],"or":[16],"collections.":[17],"It":[18,30],"can":[19,98],"be":[20,99],"applied":[21,100],"with":[22],"any":[23],"given":[24],"distance":[25],"measure":[26],"between":[27],"two":[28],"structures.":[29],"popular":[32],"because":[33],"of":[34,39,59,69,80],"the":[35,40,60,70,81,85,90],"intuitive":[36],"geometrical":[37],"interpretation":[38],"method":[41],"and":[42],"its":[43],"good":[44],"performance":[45],"on":[46],"large":[47,103],"data":[48,104],"sets.":[49,105],"This":[50],"paper":[51],"describes":[52],"Directed":[53],"(DISE),":[56],"modification":[58],"algorithm,":[63],"which":[64],"retains":[65],"all":[66],"positive":[67],"properties":[68],"but":[74],"generates":[75],"more":[77],"even":[78],"distribution":[79],"selected":[82],"compounds":[83],"in":[84],"chemical":[86],"space.":[87],"In":[88],"addition,":[89],"computational":[91],"requirement":[92],"significantly":[94],"reduced,":[95],"thus":[96],"it":[97],"very":[102]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":2}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}