{"id":"https://openalex.org/W2015499065","doi":"https://doi.org/10.1007/s10822-005-9023-1","title":"The centroidal algorithm in molecular similarity and diversity calculations on confidential datasets","display_name":"The centroidal algorithm in molecular similarity and diversity calculations on confidential datasets","publication_year":2005,"publication_date":"2005-09-01","ids":{"openalex":"https://openalex.org/W2015499065","doi":"https://doi.org/10.1007/s10822-005-9023-1","mag":"2015499065","pmid":"https://pubmed.ncbi.nlm.nih.gov/16331405"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-005-9023-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-005-9023-1","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5085614964","display_name":"\u0421. \u0412. \u0422\u0440\u0435\u043f\u0430\u043b\u0438\u043d","orcid":"https://orcid.org/0000-0001-5679-3028"},"institutions":[{"id":"https://openalex.org/I4210162996","display_name":"Institute of Physiologically Active Compounds","ror":"https://ror.org/05xw3yj26","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210145551","https://openalex.org/I4210162996"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Sergey Trepalin","raw_affiliation_strings":["Russian Academy of Science, Institute Physiologically Active Compounds, 142432, Chernogolovka, Moscow region, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Russian Academy of Science, Institute Physiologically Active Compounds, 142432, Chernogolovka, Moscow region, Russia","institution_ids":["https://openalex.org/I4210162996"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024718966","display_name":"Nikolay Osadchiy","orcid":"https://orcid.org/0000-0002-5680-4492"},"institutions":[{"id":"https://openalex.org/I4210129383","display_name":"ChemDiv (United States)","ror":"https://ror.org/0386d9c06","country_code":"US","type":"company","lineage":["https://openalex.org/I4210129383"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Nikolay Osadchiy","raw_affiliation_strings":["ChemDiv, Inc., 11558 Sorrento Valley Rd., San Diego, CA, 92121, USA","ChemDiv, Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ChemDiv, Inc., 11558 Sorrento Valley Rd., San Diego, CA, 92121, USA","institution_ids":["https://openalex.org/I4210129383"]},{"raw_affiliation_string":"ChemDiv, Inc","institution_ids":["https://openalex.org/I4210129383"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5024718966"],"corresponding_institution_ids":["https://openalex.org/I4210129383"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":0.3184,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.61028915,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"19","issue":"9-10","first_page":"715","last_page":"729"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9833999872207642,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9814000129699707,"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/similarity","display_name":"Similarity (geometry)","score":0.6871248483657837},{"id":"https://openalex.org/keywords/diversity","display_name":"Diversity (politics)","score":0.5463897585868835},{"id":"https://openalex.org/keywords/confidentiality","display_name":"Confidentiality","score":0.5381063222885132},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4685913920402527},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4100803732872009},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3981570899486542},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3493584394454956},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3314305245876312},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2335335612297058},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16040760278701782},{"id":"https://openalex.org/keywords/political-science","display_name":"Political science","score":0.09634971618652344},{"id":"https://openalex.org/keywords/computer-security","display_name":"Computer security","score":0.07801532745361328},{"id":"https://openalex.org/keywords/law","display_name":"Law","score":0.051868289709091187}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6871248483657837},{"id":"https://openalex.org/C2781316041","wikidata":"https://www.wikidata.org/wiki/Q1230584","display_name":"Diversity (politics)","level":2,"score":0.5463897585868835},{"id":"https://openalex.org/C71745522","wikidata":"https://www.wikidata.org/wiki/Q2476929","display_name":"Confidentiality","level":2,"score":0.5381063222885132},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4685913920402527},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4100803732872009},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3981570899486542},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3493584394454956},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3314305245876312},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2335335612297058},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16040760278701782},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.09634971618652344},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.07801532745361328},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.051868289709091187},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"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":"D002616","descriptor_name":"Chemical Engineering","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002616","descriptor_name":"Chemical Engineering","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002616","descriptor_name":"Chemical Engineering","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004345","descriptor_name":"Drug Industry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004345","descriptor_name":"Drug Industry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004345","descriptor_name":"Drug Industry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011804","descriptor_name":"Quinolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011804","descriptor_name":"Quinolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011804","descriptor_name":"Quinolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-005-9023-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-005-9023-1","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:16331405","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16331405","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W1605923270","https://openalex.org/W1976451754","https://openalex.org/W1981214699","https://openalex.org/W1991040183","https://openalex.org/W1999440281","https://openalex.org/W2005685204","https://openalex.org/W2007602613","https://openalex.org/W2015422283","https://openalex.org/W2016979469","https://openalex.org/W2021083597","https://openalex.org/W2021748110","https://openalex.org/W2022558324","https://openalex.org/W2023614121","https://openalex.org/W2030033842","https://openalex.org/W2040524805","https://openalex.org/W2051351621","https://openalex.org/W2051810242","https://openalex.org/W2068182398","https://openalex.org/W2071678676","https://openalex.org/W2096729078","https://openalex.org/W2495964295"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W3183948672","https://openalex.org/W3173606202","https://openalex.org/W3110381201","https://openalex.org/W2948807893","https://openalex.org/W2935909890","https://openalex.org/W2778153218","https://openalex.org/W2758277628","https://openalex.org/W1531601525","https://openalex.org/W2091483479"],"abstract_inverted_index":null,"counts_by_year":[{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}
