{"id":"https://openalex.org/W3084831205","doi":"https://doi.org/10.1021/acs.jcim.0c00896","title":"Lists of Chemical Warfare Agents and Precursors from International Nonproliferation Frameworks: Structural Annotation and Chemical Fingerprint Analysis","display_name":"Lists of Chemical Warfare Agents and Precursors from International Nonproliferation Frameworks: Structural Annotation and Chemical Fingerprint Analysis","publication_year":2020,"publication_date":"2020-09-11","ids":{"openalex":"https://openalex.org/W3084831205","doi":"https://doi.org/10.1021/acs.jcim.0c00896","mag":"3084831205","pmid":"https://pubmed.ncbi.nlm.nih.gov/32916052"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00896","doi":"https://doi.org/10.1021/acs.jcim.0c00896","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00896","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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"},"volume":null,"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/A5021219075","display_name":"Stefano Costanzi","orcid":"https://orcid.org/0000-0003-3183-7332","observed_orcids":["https://orcid.org/0000-0003-3183-7332"]},"institutions":[{"id":"https://openalex.org/I181401687","display_name":"American University","ror":"https://ror.org/052w4zt36","country_code":"US","type":"education","lineage":["https://openalex.org/I181401687"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Stefano Costanzi","raw_affiliation_strings":["American University , , 4400 Massachusetts Avenue, NW , , ,","Department of Chemistry, American University, 4400 Massachusetts Avenue, NW, Washington, District of Columbia 20016, United States"],"raw_orcid":"https://orcid.org/0000-0003-3183-7332","affiliations":[{"raw_affiliation_string":"American University , , 4400 Massachusetts Avenue, NW , , ,","institution_ids":["https://openalex.org/I181401687"]},{"raw_affiliation_string":"Department of Chemistry, American University, 4400 Massachusetts Avenue, NW, Washington, District of Columbia 20016, United States","institution_ids":["https://openalex.org/I181401687"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061015702","display_name":"Charlotte K. Slavick","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I181401687","display_name":"American University","ror":"https://ror.org/052w4zt36","country_code":"US","type":"education","lineage":["https://openalex.org/I181401687"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Charlotte K. Slavick","raw_affiliation_strings":["American University , , 4400 Massachusetts Avenue, NW , , ,","Department of Chemistry, American University, 4400 Massachusetts Avenue, NW, Washington, District of Columbia 20016, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"American University , , 4400 Massachusetts Avenue, NW , , ,","institution_ids":["https://openalex.org/I181401687"]},{"raw_affiliation_string":"Department of Chemistry, American University, 4400 Massachusetts Avenue, NW, Washington, District of Columbia 20016, United States","institution_ids":["https://openalex.org/I181401687"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018271239","display_name":"Brent O. Hutcheson","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I181401687","display_name":"American University","ror":"https://ror.org/052w4zt36","country_code":"US","type":"education","lineage":["https://openalex.org/I181401687"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Brent O. Hutcheson","raw_affiliation_strings":["American University , , 4400 Massachusetts Avenue, NW , , ,","Department of Chemistry, American University, 4400 Massachusetts Avenue, NW, Washington, District of Columbia 20016, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"American University , , 4400 Massachusetts Avenue, NW , , ,","institution_ids":["https://openalex.org/I181401687"]},{"raw_affiliation_string":"Department of Chemistry, American University, 4400 Massachusetts Avenue, NW, Washington, District of Columbia 20016, United States","institution_ids":["https://openalex.org/I181401687"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081268215","display_name":"Gregory D. Koblentz","orcid":"https://orcid.org/0000-0002-0793-1209","observed_orcids":["https://orcid.org/0000-0002-0793-1209"]},"institutions":[{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gregory D. Koblentz","raw_affiliation_strings":["George Mason University , , 3351 Fairfax Drive , , ,","Schar School of Policy and Government, George Mason University, 3351 Fairfax Drive, Arlington, Virginia 22201, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"George Mason University , , 3351 Fairfax Drive , , ,","institution_ids":["https://openalex.org/I162714631"]},{"raw_affiliation_string":"Schar School of Policy and Government, George Mason University, 3351 Fairfax Drive, Arlington, Virginia 22201, United States","institution_ids":["https://openalex.org/I162714631"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074144428","display_name":"Richard Thomas Cupitt","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1338637020","display_name":"Stimson Center","ror":"https://ror.org/029wtm372","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1338637020"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Richard T. Cupitt","raw_affiliation_strings":["Stimson Center , 1211 Connecticut Avenue, NW , , ,","Stimson Center, 1211 Connecticut Avenue, NW, Washington, District of Columbia 20036, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Stimson Center , 1211 Connecticut Avenue, NW , , ,","institution_ids":["https://openalex.org/I1338637020"]},{"raw_affiliation_string":"Stimson Center, 1211 Connecticut Avenue, NW, Washington, District of Columbia 20036, United States","institution_ids":["https://openalex.org/I1338637020"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5021219075"],"corresponding_institution_ids":["https://openalex.org/I181401687"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":null,"fwci":1.4863,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.8462214,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"60","issue":"10","first_page":"4804","last_page":"4816"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.12110000103712082,"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":0.12110000103712082,"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/T13297","display_name":"History and advancements in chemistry","score":0.11990000307559967,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/T13120","display_name":"Nuclear Issues and Defense","score":0.11349999904632568,"subfield":{"id":"https://openalex.org/subfields/3320","display_name":"Political Science and International Relations"},"field":{"id":"https://openalex.org/fields/33","display_name":"Social Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemical-warfare-agents","display_name":"chemical warfare agents","score":0.9660000205039978},{"id":"https://openalex.org/keywords/chemical-precursors","display_name":"chemical precursors","score":0.878000020980835},{"id":"https://openalex.org/keywords/chemical-weapons-convention","display_name":"Chemical Weapons Convention","score":0.8949999809265137},{"id":"https://openalex.org/keywords/wassenaar-arrangement","display_name":"Wassenaar Arrangement","score":1.0},{"id":"https://openalex.org/keywords/structural-annotation","display_name":"structural annotation","score":0.9110000133514404},{"id":"https://openalex.org/keywords/chemical-fingerprinting","display_name":"chemical fingerprinting","score":0.8289999961853027},{"id":"https://openalex.org/keywords/agent-orange","display_name":"Agent Orange","score":0.6539999842643738},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"cheminformatics","score":0.5180000066757202},{"id":"https://openalex.org/keywords/inchi","display_name":"InChI","score":0.6460000276565552},{"id":"https://openalex.org/keywords/inchikey","display_name":"InChIKey","score":0.6209999918937683},{"id":"https://openalex.org/keywords/pubchem","display_name":"PubChem","score":0.5540000200271606}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.7781623601913452},{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.7538554668426514},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5949612855911255},{"id":"https://openalex.org/C154504017","wikidata":"https://www.wikidata.org/wiki/Q853614","display_name":"Identifier","level":2,"score":0.5465694069862366},{"id":"https://openalex.org/C2780465076","wikidata":"https://www.wikidata.org/wiki/Q1069289","display_name":"Chemical safety","level":2,"score":0.47188177704811096},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.4674191474914551},{"id":"https://openalex.org/C2776321320","wikidata":"https://www.wikidata.org/wiki/Q857525","display_name":"Annotation","level":2,"score":0.4671567976474762},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.3459806740283966},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.2019229531288147},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.17667090892791748},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.15022969245910645},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14577272534370422},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.10034683346748352},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical 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}],"mesh":[{"descriptor_ui":"D002619","descriptor_name":"Chemical Warfare Agents","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c00896","doi":"https://doi.org/10.1021/acs.jcim.0c00896","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00896","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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:32916052","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32916052","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,"listed_in":[],"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":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/17","score":0.5799999833106995,"display_name":"Partnerships for the goals"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320312240","display_name":"American University","ror":"https://ror.org/052w4zt36"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":28,"referenced_works":["https://openalex.org/W1508604947","https://openalex.org/W1862448690","https://openalex.org/W1975147762","https://openalex.org/W1988037271","https://openalex.org/W2038702914","https://openalex.org/W2041610798","https://openalex.org/W2046304933","https://openalex.org/W2057069496","https://openalex.org/W2070820664","https://openalex.org/W2084391182","https://openalex.org/W2200017991","https://openalex.org/W2315508817","https://openalex.org/W2800352845","https://openalex.org/W2883251903","https://openalex.org/W2899070097","https://openalex.org/W2902460940","https://openalex.org/W2902549334","https://openalex.org/W2903821336","https://openalex.org/W2908683920","https://openalex.org/W2914604824","https://openalex.org/W2921076468","https://openalex.org/W2979001061","https://openalex.org/W2990233438","https://openalex.org/W3000733600","https://openalex.org/W3007841781","https://openalex.org/W3031592812","https://openalex.org/W3044900921","https://openalex.org/W4249632668"],"related_works":["https://openalex.org/W4214854027","https://openalex.org/W4319457712","https://openalex.org/W6931638799","https://openalex.org/W3042735841","https://openalex.org/W7055392348","https://openalex.org/W4213017414","https://openalex.org/W4392063552","https://openalex.org/W2797124356","https://openalex.org/W2968455150","https://openalex.org/W4310354912"],"abstract_inverted_index":{"To":[0,147],"support":[1,291],"efforts":[2,294],"to":[3,64,104,116,137,178,254,281,284,295],"stem":[4],"the":[5,25,30,35,47,69,149,163,184,194,197,209,212,223,231,236,239,244,256,266,274,286,292,297],"proliferation":[6],"of":[7,126,140,151,186,196,218,226,247,268,288,299,302],"chemical":[8,187],"weapons":[9],"(CWs),":[10],"we":[11,154,168,182,192,221,279],"have":[12],"curated":[13,39,56],"and":[14,34,71,86,98,123,128,144,174,207,230,242,261,270,290],"structurally":[15,204],"annotated":[16],"CW-control":[17,160,199],"lists":[18,40,200],"from":[19],"three":[20,87,198,213],"key":[21],"international":[22],"nonproliferation":[23,276],"frameworks:":[24],"Chemical":[26],"Weapons":[27],"Convention":[28],"(CWC),":[29],"Australia":[31],"Group":[32],"(AG),":[33],"Wassenaar":[36],"Arrangement.":[37],"The":[38,52,111],"are":[41,102],"available":[42],"as":[43,76,78,263,265],"web":[44],"tables":[45,112],"at":[46,66],"Costanzi":[48],"Research":[49],"website":[50],"(https://costanziresearch.com/cw-control-lists/).":[51],"annotations":[53],"include":[54,114],"manually":[55],"2D":[57,80],"structural":[58,89,152],"images,":[59],"which":[60,101,167,191],"provide":[61,105,282],"a":[62,67,106,138,156,159,176],"means":[63],"appreciate":[65],"glance":[68],"similarities":[70],"differences":[72],"between":[73,211,238,258],"different":[74,84,88],"entries,":[75],"well":[77,264],"downloadable":[79],"structures,":[81],"in":[82,158,273],"two":[83,240],"formats":[85],"identifiers,":[90],"namely,":[91],"simplified":[92],"molecular-input":[93],"line-entry":[94],"system,":[95],"standard":[96,99],"InChI,":[97],"InChIKey,":[100],"intended":[103,253],"platform":[107],"for":[108,119],"cheminformatics":[109],"analyses.":[110],"also":[113],"links":[115],"National":[117,124],"Center":[118],"Biotechnology":[120],"Information's":[121],"PubChem":[122],"Institute":[125],"Standards":[127],"Technology's":[129],"Chemistry":[130],"WebBook":[131],"cards,":[132],"hence":[133],"providing":[134],"prompt":[135],"access":[136],"wealth":[139],"physicochemical,":[141],"analytical":[142],"chemistry,":[143],"toxicological":[145],"information.":[146],"showcase":[148],"importance":[150],"annotations,":[153],"discuss":[155],"discrepancy":[157],"list":[161],"covering":[162],"defoliant":[164],"Agent":[165],"Orange,":[166],"identified":[169],"through":[170,190],"our":[171],"curation":[172],"process,":[173],"propose":[175],"solution":[177],"address":[179],"it.":[180],"Moreover,":[181],"present":[183],"results":[185],"fingerprinting":[188],"analyses,":[189],"clustered":[193],"entries":[195],"under":[201],"study":[202],"into":[203],"related":[205],"groups":[206],"studied":[208],"overlaps":[210],"lists.":[214],"As":[215],"an":[216],"application":[217],"this":[219,300],"study,":[220],"examine":[222],"recent":[224],"updates":[225],"CWC":[227],"Schedule":[228],"1":[229],"AG":[232],"precursors":[233],"list,":[234],"highlighting":[235],"relationships":[237],"amendments":[241],"proposing":[243],"possible":[245],"addition":[246],"further":[248],"chemicals.":[249],"Our":[250],"research":[251],"is":[252],"facilitate":[255],"communication":[257],"scientific":[259],"advisors":[260],"policymakers":[262],"work":[267],"chemists":[269],"cheminformaticians":[271],"involved":[272],"CW":[275],"field.":[277],"Ultimately,":[278],"seek":[280],"tools":[283],"bolster":[285],"control":[287],"CWs":[289],"global":[293],"rid":[296],"world":[298],"category":[301],"weapons.":[303]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":3}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2020-09-21T00:00:00"}