{"id":"https://openalex.org/W2005219245","doi":"https://doi.org/10.1007/s10822-005-9014-2","title":"Why relevant chemical information cannot be exchanged without disclosing structures","display_name":"Why relevant chemical information cannot be exchanged without disclosing structures","publication_year":2005,"publication_date":"2005-09-01","ids":{"openalex":"https://openalex.org/W2005219245","doi":"https://doi.org/10.1007/s10822-005-9014-2","mag":"2005219245","pmid":"https://pubmed.ncbi.nlm.nih.gov/16267690"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-005-9014-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-005-9014-2","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/A5050528382","display_name":"Dmitry Filimonov","orcid":"https://orcid.org/0000-0002-0339-8478"},"institutions":[{"id":"https://openalex.org/I4210097316","display_name":"MED Institute","ror":"https://ror.org/00vsw8h69","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210097316","https://openalex.org/I4210138396"]},{"id":"https://openalex.org/I4210152028","display_name":"Institute of Biomedical Chemistry","ror":"https://ror.org/040wrkp27","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210110862","https://openalex.org/I4210152028"]}],"countries":["RU","US"],"is_corresponding":true,"raw_author_name":"Dmitry Filimonov","raw_affiliation_strings":["Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Pogodinskaya Str., 10, 119121, Moscow, Russia. Dmitry.Filimonov@ibmc.msk.ru","Institute of Biomedical Chemistry of Rus. Acad. Med. Sci"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Pogodinskaya Str., 10, 119121, Moscow, Russia. Dmitry.Filimonov@ibmc.msk.ru","institution_ids":["https://openalex.org/I4210152028"]},{"raw_affiliation_string":"Institute of Biomedical Chemistry of Rus. Acad. Med. Sci","institution_ids":["https://openalex.org/I4210097316"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5029121475","display_name":"Vladimir Poroikov","orcid":"https://orcid.org/0000-0001-7937-2621"},"institutions":[{"id":"https://openalex.org/I4210097316","display_name":"MED Institute","ror":"https://ror.org/00vsw8h69","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210097316","https://openalex.org/I4210138396"]},{"id":"https://openalex.org/I4210152028","display_name":"Institute of Biomedical Chemistry","ror":"https://ror.org/040wrkp27","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210110862","https://openalex.org/I4210152028"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Vladimir Poroikov","raw_affiliation_strings":["Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Pogodinskaya Str., 10, 119121, Moscow, Russia","Institute of Biomedical Chemistry of Rus. Acad. Med. Sci"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Pogodinskaya Str., 10, 119121, Moscow, Russia","institution_ids":["https://openalex.org/I4210152028"]},{"raw_affiliation_string":"Institute of Biomedical Chemistry of Rus. Acad. Med. Sci","institution_ids":["https://openalex.org/I4210097316"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5050528382"],"corresponding_institution_ids":["https://openalex.org/I4210097316","https://openalex.org/I4210152028"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":0.6368,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.69795568,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"19","issue":"9-10","first_page":"705","last_page":"713"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9976000189781189,"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":0.9976000189781189,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9358000159263611,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5996239185333252},{"id":"https://openalex.org/keywords/information-exchange","display_name":"Information exchange","score":0.5596837401390076},{"id":"https://openalex.org/keywords/chemical-industry","display_name":"Chemical industry","score":0.5377722978591919},{"id":"https://openalex.org/keywords/quality","display_name":"Quality (philosophy)","score":0.487162321805954},{"id":"https://openalex.org/keywords/information-quality","display_name":"Information quality","score":0.4700640141963959},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.46263307332992554},{"id":"https://openalex.org/keywords/chemical-safety","display_name":"Chemical safety","score":0.43317484855651855},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3536415994167328},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.34173762798309326},{"id":"https://openalex.org/keywords/risk-analysis","display_name":"Risk analysis (engineering)","score":0.3340767025947571},{"id":"https://openalex.org/keywords/business","display_name":"Business","score":0.29659873247146606},{"id":"https://openalex.org/keywords/information-system","display_name":"Information system","score":0.2528514862060547},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1789599359035492},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10070410370826721},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.07002702355384827}],"concepts":[{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5996239185333252},{"id":"https://openalex.org/C189693848","wikidata":"https://www.wikidata.org/wiki/Q6031064","display_name":"Information exchange","level":2,"score":0.5596837401390076},{"id":"https://openalex.org/C12404463","wikidata":"https://www.wikidata.org/wiki/Q207652","display_name":"Chemical industry","level":2,"score":0.5377722978591919},{"id":"https://openalex.org/C2779530757","wikidata":"https://www.wikidata.org/wiki/Q1207505","display_name":"Quality (philosophy)","level":2,"score":0.487162321805954},{"id":"https://openalex.org/C45983554","wikidata":"https://www.wikidata.org/wiki/Q3412851","display_name":"Information quality","level":3,"score":0.4700640141963959},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.46263307332992554},{"id":"https://openalex.org/C2780465076","wikidata":"https://www.wikidata.org/wiki/Q1069289","display_name":"Chemical safety","level":2,"score":0.43317484855651855},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3536415994167328},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34173762798309326},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.3340767025947571},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.29659873247146606},{"id":"https://openalex.org/C180198813","wikidata":"https://www.wikidata.org/wiki/Q121182","display_name":"Information system","level":2,"score":0.2528514862060547},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1789599359035492},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10070410370826721},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07002702355384827},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","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/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D012449","descriptor_name":"Safety","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012449","descriptor_name":"Safety","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012449","descriptor_name":"Safety","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":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},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-005-9014-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-005-9014-2","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:16267690","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16267690","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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":11,"referenced_works":["https://openalex.org/W1498622539","https://openalex.org/W1546236098","https://openalex.org/W2010729352","https://openalex.org/W2017254234","https://openalex.org/W2042511069","https://openalex.org/W2084044852","https://openalex.org/W2099195105","https://openalex.org/W2212449076","https://openalex.org/W2212549032","https://openalex.org/W3175318380","https://openalex.org/W4205695740"],"related_works":["https://openalex.org/W207408523","https://openalex.org/W4250626858","https://openalex.org/W1543797500","https://openalex.org/W4252021773","https://openalex.org/W2392161708","https://openalex.org/W3198355332","https://openalex.org/W2375558180","https://openalex.org/W4295038588","https://openalex.org/W2362774269","https://openalex.org/W2348583904"],"abstract_inverted_index":null,"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}
