{"id":"https://openalex.org/W4387440403","doi":"https://doi.org/10.1021/acs.jcim.3c01459","title":"AlphaFold2 in Molecular Discovery","display_name":"AlphaFold2 in Molecular Discovery","publication_year":2023,"publication_date":"2023-10-09","ids":{"openalex":"https://openalex.org/W4387440403","doi":"https://doi.org/10.1021/acs.jcim.3c01459","pmid":"https://pubmed.ncbi.nlm.nih.gov/37807755"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01459","doi":"https://doi.org/10.1021/acs.jcim.3c01459","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01459","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01459","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":"editorial","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01459","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5062208541","display_name":"Ariane Nunes\u2010Alves","orcid":"https://orcid.org/0000-0002-5488-4732","observed_orcids":["https://orcid.org/0000-0002-5488-4732"]},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Ariane Nunes-Alves","raw_affiliation_strings":["Institute of Chemistry, Technische Universit\u00e4t Berlin, Berlin 10623, Germany"],"raw_orcid":"https://orcid.org/0000-0002-5488-4732","affiliations":[{"raw_affiliation_string":"Institute of Chemistry, Technische Universit\u00e4t Berlin, Berlin 10623, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085994852","display_name":"Kenneth M. Merz","orcid":"https://orcid.org/0000-0001-9139-5893","observed_orcids":["https://orcid.org/0000-0001-9139-5893"]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kenneth Merz","raw_affiliation_strings":["Department of Chemistry, Michigan State University, East Lansing 48824, Michigan, United States"],"raw_orcid":"https://orcid.org/0000-0001-9139-5893","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Michigan State University, East Lansing 48824, Michigan, United States","institution_ids":["https://openalex.org/I87216513"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5062208541"],"corresponding_institution_ids":["https://openalex.org/I4577782"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":24,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":"63","issue":"19","first_page":"5947","last_page":"5949"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.5048999786376953,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.5048999786376953,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.4871000051498413,"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/T11162","display_name":"Enzyme Structure and Function","score":0.0017000000225380063,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural 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/alphafold2","display_name":"AlphaFold2","score":1.0},{"id":"https://openalex.org/keywords/protein-structure-prediction","display_name":"protein structure prediction","score":0.9980000257492065},{"id":"https://openalex.org/keywords/structure-based-drug-design","display_name":"structure-based drug design","score":0.8050000071525574},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.8119999766349792},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7789999842643738},{"id":"https://openalex.org/keywords/free-energy-calculations","display_name":"free energy calculation","score":0.8199999928474426},{"id":"https://openalex.org/keywords/protein-function-prediction","display_name":"protein function prediction","score":0.7390000224113464},{"id":"https://openalex.org/keywords/multidomain-proteins","display_name":"multidomain proteins","score":0.6430000066757202}],"concepts":[{"id":"https://openalex.org/C2778805511","wikidata":"https://www.wikidata.org/wiki/Q1713","display_name":"Citation","level":2,"score":0.7191950678825378},{"id":"https://openalex.org/C161191863","wikidata":"https://www.wikidata.org/wiki/Q199655","display_name":"Library science","level":1,"score":0.5853701233863831},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.40086638927459717},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.385719895362854}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c01459","doi":"https://doi.org/10.1021/acs.jcim.3c01459","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01459","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01459","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:37807755","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37807755","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":"Editorial"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c01459","doi":"https://doi.org/10.1021/acs.jcim.3c01459","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01459","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01459","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"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1488087311","display_name":"EXC 2008: Unifying Systems in Catalysis \"UniSysCat\"","funder_award_id":"390540038","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4387440403.pdf","grobid_xml":"https://content.openalex.org/works/W4387440403.grobid-xml"},"referenced_works_count":18,"referenced_works":["https://openalex.org/W3177828909","https://openalex.org/W3201869122","https://openalex.org/W3211795435","https://openalex.org/W4283219703","https://openalex.org/W4283786718","https://openalex.org/W4292002633","https://openalex.org/W4293046261","https://openalex.org/W4295757800","https://openalex.org/W4307035489","https://openalex.org/W4310222678","https://openalex.org/W4316672813","https://openalex.org/W4318023216","https://openalex.org/W4321766024","https://openalex.org/W4323532710","https://openalex.org/W4323652503","https://openalex.org/W4323807713","https://openalex.org/W4372279308","https://openalex.org/W4380290408"],"related_works":["https://openalex.org/W4396936514","https://openalex.org/W4308463927","https://openalex.org/W3201869122","https://openalex.org/W4360827698","https://openalex.org/W4283219703","https://openalex.org/W4323652503","https://openalex.org/W4324143928","https://openalex.org/W4390113417","https://openalex.org/W4406795926","https://openalex.org/W4398794274"],"abstract_inverted_index":{"A":[0],"dvanced":[1],"machine":[2],"learning":[3,300],"methods":[4],"impacted":[5],"not":[6,146,232],"only":[7],"the":[8,22,30,55,61,65,87,99,103,110,163,202,227,240,248,282,285,296,309,315,320,326,366],"prediction":[9,23,52,85,249,321],"of":[10,24,34,64,73,86,135,166,174,177,190,208,242,250,287,298,317,322,330,346,368],"properties":[11],"for":[12,117,148,196,211,234,340,350],"small":[13],"molecules":[14],"and":[15,77,90,120,143,171,215,253,261,294,311,344,354,389,396],"quantitative":[16],"structure-activity":[17],"relationships":[18],"1":[19],"but":[20],"also":[21,109,219],"protein":[25,35,50,66,88,251,290,372],"structures.Since":[26],"its":[27,273],"unveiling":[28],"at":[29],"14th":[31],"Critical":[32],"Assessment":[33],"Structure":[36],"Prediction":[37],"(CASP14),":[38],"AlphaFold2":[39],"(AF2)":[40],"2":[41],"is":[42,108,269,292],"widely":[43],"considered":[44],"as":[45,67,82,157,200,239,333,386],"a":[46,71,84,91,175,331,334],"major":[47],"breakthrough":[48],"in":[49,168,182,272,308,319,383],"structure":[51,89,141],"due":[53],"to":[54,125,133,153,229,305],"high":[56],"accuracy":[57],"it":[58,80,172],"achieved.AF2":[59],"uses":[60,165],"primary":[62],"sequence":[63,75],"input":[68],"and,":[69],"employing":[70],"combination":[72,297],"multiple":[74,164],"alignment":[76],"neural":[78],"networks,":[79],"returns":[81],"output":[83],"confidence":[92],"score":[93],"per":[94],"residue,":[95],"indicating":[96],"how":[97,378],"reliable":[98,369],"model":[100,230],"is.Apart":[101],"from":[102,122,184,205,259,394],"code":[104],"available":[105,116,142],"online,":[106],"there":[107],"AlphaFold":[111],"database,":[112],"3":[113],"with":[114,193,301],"predictions":[115],"human":[118,323],"proteins":[119,121,136,231,324],"other":[123,151,235],"organisms.Thanks":[124],"AF2,":[126,191],"computational":[127,169],"chemists":[128],"can":[129,402],"now":[130],"have":[131],"access":[132],"structures":[134,291],"which":[137,144],"had":[138,337],"no":[139],"experimental":[140],"were":[145,348,363],"suitable":[147,233],"modeling":[149,236],"by":[150,226,281,365,406],"strategies":[152],"predict":[154],"structures,":[155,352],"such":[156,199,238,385],"homology":[158],"modeling.This":[159],"virtual":[160,213,387],"issue":[161],"showcases":[162],"AF2":[167,206,268,318,357,380,401],"chemistry,":[170],"consists":[173],"collection":[176],"15":[178],"selected":[179],"papers":[180],"published":[181],"JCIM":[183],"2021":[185],"onward.It":[186],"covers":[187],"different":[188,221],"applications":[189,222,384],"grappling":[192],"significant":[194,306],"issues":[195],"drug":[197,360,404],"discovery,":[198],"whether":[201],"models":[203,381],"obtained":[204],"are":[207,376,382],"sufficient":[209],"quality":[210,335],"docking,":[212],"screening,":[214],"free":[216,390],"energy":[217,391],"calculations.It":[218],"highlights":[220],"enabled":[223],"or":[224,247],"enriched":[225],"ability":[228],"approaches,":[237],"identification":[241],"new":[243],"druggable":[244],"binding":[245],"sites":[246],"function":[252],"enzyme":[254],"stability":[255],"upon":[256],"mutation.The":[257],"Viewpoint":[258],"Skolnick":[260],"colleagues":[262],"4":[263],"explains":[264],"some":[265],"reasons":[266],"why":[267],"so":[270],"accurate":[271],"predictions.The":[274],"authors":[275],"highlight":[276],"that":[277,284,295,400],"training":[278],"was":[279],"helped":[280],"fact":[283],"library":[286],"single":[288],"domain":[289],"complete":[293],"deep":[299],"residue":[302,332],"covariation":[303],"led":[304],"improvement":[307,347],"predictions.B\u00e6k":[310],"Kepp":[312],"5":[313],"evaluated":[314],"performance":[316,339],"using":[325],"local":[327],"solvent":[328],"exposure":[329],"metric.AF2":[336],"excellent":[338],"monomeric":[341],"proteins.However,":[342],"challenges":[343],"points":[345],"identified":[349],"multidomain":[351],"prolines,":[353],"exposed":[355],"residues.Before":[356],"many":[358,374],"structure-based":[359],"design":[361,405],"campaigns":[362],"hampered":[364],"lack":[367],"information":[370],"about":[371],"structure.Now,":[373],"researchers":[375],"testing":[377],"useful":[379],"screening":[388],"perturbation.The":[392],"Perspective":[393],"Schauperl":[395],"Denny":[397],"6":[398],"argues":[399],"assist":[403]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":9}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2023-10-10T00:00:00"}
