{"id":"https://openalex.org/W2615598191","doi":"https://doi.org/10.1021/acs.jcim.7b00163","title":"Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues","display_name":"Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues","publication_year":2017,"publication_date":"2017-05-16","ids":{"openalex":"https://openalex.org/W2615598191","doi":"https://doi.org/10.1021/acs.jcim.7b00163","mag":"2615598191","pmid":"https://pubmed.ncbi.nlm.nih.gov/28510428"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00163","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00163","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,"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"},"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/A5100680395","display_name":"Weilin Zhang","orcid":"https://orcid.org/0000-0002-2774-0944"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I4210160507","display_name":"Center for Life Sciences","ror":"https://ror.org/05kje8j93","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570","https://openalex.org/I4210160507","https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weilin Zhang","raw_affiliation_strings":["Peking-Tsinghua\rCenter for Life Sciences, AAIS, Peking University, Beijing 100871, P.R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Peking-Tsinghua\rCenter for Life Sciences, AAIS, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210160507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047704083","display_name":"Jianfeng Pei","orcid":"https://orcid.org/0000-0002-8482-1185"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jianfeng Pei","raw_affiliation_strings":["Center\rfor Quantitative Biology, AAIS, Peking University, Beijing 100871, P.R. China"],"raw_orcid":"https://orcid.org/0000-0002-8482-1185","affiliations":[{"raw_affiliation_string":"Center\rfor Quantitative Biology, AAIS, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064049271","display_name":"Luhua Lai","orcid":"https://orcid.org/0000-0002-8343-7587"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I4210116048","display_name":"Beijing National Laboratory for Molecular Sciences","ror":"https://ror.org/02601yx74","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210116048"]},{"id":"https://openalex.org/I4210160507","display_name":"Center for Life Sciences","ror":"https://ror.org/05kje8j93","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570","https://openalex.org/I4210160507","https://openalex.org/I99065089"]},{"id":"https://openalex.org/I4391768210","display_name":"State Key Laboratory for Structural Chemistry of Unstable and Stable Species","ror":"https://ror.org/03mw4pt79","country_code":null,"type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210155088","https://openalex.org/I4391768210"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Luhua Lai","raw_affiliation_strings":["BNLMS,\rState Key Laboratory for Structural Chemistry of Unstable and Stable\rSpecies, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China","Center\rfor Quantitative Biology, AAIS, Peking University, Beijing 100871, P.R. China","Peking-Tsinghua\rCenter for Life Sciences, AAIS, Peking University, Beijing 100871, P.R. China"],"raw_orcid":"https://orcid.org/0000-0002-8343-7587","affiliations":[{"raw_affiliation_string":"BNLMS,\rState Key Laboratory for Structural Chemistry of Unstable and Stable\rSpecies, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210116048","https://openalex.org/I4391768210"]},{"raw_affiliation_string":"Center\rfor Quantitative Biology, AAIS, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I20231570"]},{"raw_affiliation_string":"Peking-Tsinghua\rCenter for Life Sciences, AAIS, Peking University, Beijing 100871, P.R. China","institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210160507"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5064049271"],"corresponding_institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4210116048","https://openalex.org/I4210160507","https://openalex.org/I4391768210"],"apc_list":null,"apc_paid":null,"fwci":2.763,"has_fulltext":false,"cited_by_count":35,"citation_normalized_percentile":{"value":0.91528419,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"57","issue":"6","first_page":"1453","last_page":"1460"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T11440","display_name":"Click Chemistry and Applications","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9979000091552734,"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/covalent-bond","display_name":"Covalent bond","score":0.8989822864532471},{"id":"https://openalex.org/keywords/cysteine","display_name":"Cysteine","score":0.8197706937789917},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.703370988368988},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.6890643835067749},{"id":"https://openalex.org/keywords/allosteric-regulation","display_name":"Allosteric regulation","score":0.5879010558128357},{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.4881916642189026},{"id":"https://openalex.org/keywords/residue","display_name":"Residue (chemistry)","score":0.4725586771965027},{"id":"https://openalex.org/keywords/covalent-binding","display_name":"Covalent binding","score":0.4100010097026825},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.4019652009010315},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.36422309279441833},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2324378788471222},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11336901783943176},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.07469487190246582},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.06677058339118958}],"concepts":[{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.8989822864532471},{"id":"https://openalex.org/C2779201268","wikidata":"https://www.wikidata.org/wiki/Q186474","display_name":"Cysteine","level":3,"score":0.8197706937789917},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.703370988368988},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.6890643835067749},{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.5879010558128357},{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.4881916642189026},{"id":"https://openalex.org/C2781338088","wikidata":"https://www.wikidata.org/wiki/Q903495","display_name":"Residue (chemistry)","level":2,"score":0.4725586771965027},{"id":"https://openalex.org/C3018522384","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent binding","level":3,"score":0.4100010097026825},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4019652009010315},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.36422309279441833},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2324378788471222},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11336901783943176},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.07469487190246582},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.06677058339118958},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013223","descriptor_name":"Statistics as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013223","descriptor_name":"Statistics as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013223","descriptor_name":"Statistics as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.7b00163","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00163","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,"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:28510428","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28510428","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 modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2815554813","display_name":null,"funder_award_id":"21673010","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3761634645","display_name":"\u86cb\u767d\u8d28\u522b\u6784\u8c03\u63a7\u673a\u5236\u7814\u7a76","funder_award_id":"21633001","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7620890158","display_name":null,"funder_award_id":"2016YFA0502303","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1495526319","https://openalex.org/W1530641120","https://openalex.org/W1931365650","https://openalex.org/W1964172938","https://openalex.org/W1966130105","https://openalex.org/W1975430993","https://openalex.org/W1975670646","https://openalex.org/W1982267716","https://openalex.org/W1995770177","https://openalex.org/W1995808589","https://openalex.org/W1998270097","https://openalex.org/W2002368219","https://openalex.org/W2009680696","https://openalex.org/W2010993054","https://openalex.org/W2014059004","https://openalex.org/W2018339027","https://openalex.org/W2029963983","https://openalex.org/W2042620520","https://openalex.org/W2046860937","https://openalex.org/W2052046618","https://openalex.org/W2052376307","https://openalex.org/W2073746700","https://openalex.org/W2076790509","https://openalex.org/W2078585784","https://openalex.org/W2080060751","https://openalex.org/W2085094809","https://openalex.org/W2093519658","https://openalex.org/W2101700924","https://openalex.org/W2107086756","https://openalex.org/W2116211618","https://openalex.org/W2116993067","https://openalex.org/W2123681603","https://openalex.org/W2128716813","https://openalex.org/W2153977062","https://openalex.org/W2154776515","https://openalex.org/W2158010295","https://openalex.org/W2163259516","https://openalex.org/W2167854315","https://openalex.org/W2224077464","https://openalex.org/W2339391272","https://openalex.org/W2469411250","https://openalex.org/W2473899407","https://openalex.org/W2506658812","https://openalex.org/W2512708954","https://openalex.org/W2516944943","https://openalex.org/W2555375899","https://openalex.org/W2559336517"],"related_works":["https://openalex.org/W3125039781","https://openalex.org/W3190166318","https://openalex.org/W2800785118","https://openalex.org/W4289528467","https://openalex.org/W2016704325","https://openalex.org/W4225827179","https://openalex.org/W2077515371","https://openalex.org/W2007821560","https://openalex.org/W3110988950","https://openalex.org/W3159115226"],"abstract_inverted_index":{"Targeted":[0],"covalent":[1,26,52,67,76,89,113,137,150],"compounds":[2,37],"or":[3,32],"drugs":[4],"have":[5,80],"good":[6],"potency":[7],"as":[8],"they":[9],"can":[10,127],"bind":[11],"to":[12,38,43,70,84,88,107,130],"a":[13,17,44,122],"specific":[14],"target":[15],"for":[16,50,112,136,144,149],"long":[18],"time":[19],"with":[20,66,116],"low":[21],"doses.":[22],"Most":[23],"currently":[24],"known":[25],"ligands":[27,68],"were":[28,105],"discovered":[29],"by":[30,33],"chance":[31],"modifying":[34],"existing":[35],"noncovalent":[36],"make":[39],"them":[40],"covalently":[41],"attached":[42,69,87],"nearby":[45],"reactive":[46],"residue.":[47],"Computational":[48],"methods":[49],"novel":[51,146],"ligand":[53,100,114,138,152],"binding":[54,101,147],"prediction":[55,117],"are":[56],"highly":[57],"demanded.":[58],"We":[59,73],"performed":[60],"statistical":[61],"analysis":[62],"on":[63],"protein":[64,123],"complexes":[65],"cysteine":[71,78,109,134],"residues.":[72],"found":[74],"that":[75],"modified":[77],"residues":[79,110,135],"unique":[81],"features":[82],"compared":[83],"those":[85],"not":[86],"ligands,":[90],"including":[91],"lower":[92],"p":[93],"K":[94],"a,":[95],"higher":[96,99],"exposure,":[97],"and":[98],"affinity.":[102],"SVM":[103],"models":[104],"built":[106],"predict":[108],"suitable":[111],"design":[115],"accuracy":[118],"of":[119],"0.73.":[120],"Given":[121],"structure,":[124],"our":[125],"method":[126],"be":[128],"used":[129],"automatically":[131],"detect":[132],"druggable":[133],"design,":[139],"which":[140],"is":[141],"especially":[142],"useful":[143],"identifying":[145],"sites":[148],"allosteric":[151],"design.":[153]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":4}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
