{"id":"https://openalex.org/W4406501908","doi":"https://doi.org/10.1021/acs.jcim.4c01591","title":"Computational Methods for Predicting Chemical Reactivity of Covalent Compounds","display_name":"Computational Methods for Predicting Chemical Reactivity of Covalent Compounds","publication_year":2025,"publication_date":"2025-01-17","ids":{"openalex":"https://openalex.org/W4406501908","doi":"https://doi.org/10.1021/acs.jcim.4c01591","pmid":"https://pubmed.ncbi.nlm.nih.gov/39823568"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01591","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01591","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/A5100442950","display_name":"Zhe Zhang","orcid":"https://orcid.org/0000-0001-8407-3167"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhe Zhang","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108419144","display_name":"Ruyu Gao","orcid":null},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ruyu Gao","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008324698","display_name":"Meiling Zhao","orcid":"https://orcid.org/0000-0002-5422-2173"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Meiling Zhao","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101956052","display_name":"Xiangying Zhang","orcid":"https://orcid.org/0000-0003-3662-4491"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiangying Zhang","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026956315","display_name":"Haotian Gao","orcid":"https://orcid.org/0000-0002-6153-6058"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haotian Gao","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101708276","display_name":"Yifei Qi","orcid":"https://orcid.org/0000-0003-2853-7910"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yifei Qi","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016374232","display_name":"Renxiao Wang","orcid":"https://orcid.org/0000-0003-0485-0259"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Renxiao Wang","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100689303","display_name":"Yan Li","orcid":"https://orcid.org/0000-0002-8259-2470"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yan Li","raw_affiliation_strings":["Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People\u2019s Republic of China","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China","institution_ids":["https://openalex.org/I24943067"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5016374232","https://openalex.org/A5100689303","https://openalex.org/A5101708276"],"corresponding_institution_ids":["https://openalex.org/I24943067"],"apc_list":null,"apc_paid":null,"fwci":2.8847,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.89148991,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"65","issue":"3","first_page":"1140","last_page":"1154"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991000294685364,"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":0.9991000294685364,"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":0.9988999962806702,"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":0.9872999787330627,"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":0.7909746766090393},{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.7461559772491455},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5134211778640747},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4967051148414612},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.4892563819885254},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.47401127219200134},{"id":"https://openalex.org/keywords/dynamic-covalent-chemistry","display_name":"Dynamic covalent chemistry","score":0.4727155566215515},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3800888657569885},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.34914451837539673},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3456839919090271},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.33959531784057617},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.24381983280181885},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.19946768879890442},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.14999890327453613},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.14151409268379211},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12059187889099121},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.07803192734718323}],"concepts":[{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.7909746766090393},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.7461559772491455},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5134211778640747},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4967051148414612},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4892563819885254},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.47401127219200134},{"id":"https://openalex.org/C46305533","wikidata":"https://www.wikidata.org/wiki/Q5318960","display_name":"Dynamic covalent chemistry","level":4,"score":0.4727155566215515},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3800888657569885},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.34914451837539673},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3456839919090271},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.33959531784057617},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.24381983280181885},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.19946768879890442},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.14999890327453613},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.14151409268379211},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12059187889099121},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.07803192734718323},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.0},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c01591","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01591","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:39823568","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39823568","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":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.6700000166893005}],"awards":[{"id":"https://openalex.org/G3012029681","display_name":null,"funder_award_id":"2023YFF1205102","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G3228005401","display_name":null,"funder_award_id":"24ZR1413800","funder_id":"https://openalex.org/F4320309612","funder_display_name":"Natural Science Foundation of Shanghai"},{"id":"https://openalex.org/G5427963596","display_name":null,"funder_award_id":"82173739","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7402392648","display_name":null,"funder_award_id":"81725022","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320309612","display_name":"Natural Science Foundation of Shanghai","ror":null},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1678356000","https://openalex.org/W1963826141","https://openalex.org/W1968644620","https://openalex.org/W1972156862","https://openalex.org/W1988037271","https://openalex.org/W2017422910","https://openalex.org/W2034375022","https://openalex.org/W2039559098","https://openalex.org/W2056132907","https://openalex.org/W2058848030","https://openalex.org/W2078374001","https://openalex.org/W2099071242","https://openalex.org/W2107081909","https://openalex.org/W2148797284","https://openalex.org/W2159887157","https://openalex.org/W2177026622","https://openalex.org/W2200017991","https://openalex.org/W2287686703","https://openalex.org/W2316509125","https://openalex.org/W2334184216","https://openalex.org/W2516944943","https://openalex.org/W2556851635","https://openalex.org/W2561191747","https://openalex.org/W2622009965","https://openalex.org/W2760085125","https://openalex.org/W2769901316","https://openalex.org/W2895733290","https://openalex.org/W2899070097","https://openalex.org/W2911964244","https://openalex.org/W2917087744","https://openalex.org/W2954886265","https://openalex.org/W2973195589","https://openalex.org/W3004633195","https://openalex.org/W3015135863","https://openalex.org/W3082081167","https://openalex.org/W3093091145","https://openalex.org/W3187966659","https://openalex.org/W3190284075","https://openalex.org/W3203077262","https://openalex.org/W4224258248","https://openalex.org/W4231649355","https://openalex.org/W4239510810","https://openalex.org/W4280602833","https://openalex.org/W4292343559","https://openalex.org/W4293084539","https://openalex.org/W4310273071","https://openalex.org/W4310566860","https://openalex.org/W4316040040","https://openalex.org/W4385829972","https://openalex.org/W4387740953","https://openalex.org/W4390140606","https://openalex.org/W6601955380","https://openalex.org/W6677978660"],"related_works":["https://openalex.org/W2750704565","https://openalex.org/W2784250129","https://openalex.org/W4399785845","https://openalex.org/W2506003583","https://openalex.org/W2398109167","https://openalex.org/W2783961910","https://openalex.org/W4295755848","https://openalex.org/W2757051088","https://openalex.org/W2005102766","https://openalex.org/W2050763090"],"abstract_inverted_index":{"In":[0,72],"recent":[1],"decades,":[2],"covalent":[3,20,47,83,109,172,183],"inhibitors":[4],"have":[5,64],"emerged":[6],"as":[7,30],"a":[8,66,77],"promising":[9],"strategy":[10],"for":[11,167,181],"therapeutic":[12],"development,":[13],"leveraging":[14],"their":[15,86],"unique":[16],"mechanism":[17],"of":[18,46,80,107,120,157,171],"forming":[19],"bonds":[21],"with":[22],"target":[23],"proteins.":[24],"This":[25,130,160],"approach":[26],"offers":[27],"advantages":[28],"such":[29],"prolonged":[31],"drug":[32,184],"efficacy,":[33],"precise":[34],"targeting,":[35],"and":[36,56,60,85,98,117,123,133,141,145,174,186],"the":[37,43,70,104,108,126,154,168],"potential":[38],"to":[39,53,177],"overcome":[40],"resistance.":[41],"However,":[42],"inherent":[44],"reactivity":[45,63,87,106,135,169],"compounds":[48,84,152,173],"presents":[49,162],"significant":[50],"challenges,":[51],"leading":[52],"off-target":[54],"effects":[55],"toxicities.":[57],"Accurately":[58],"predicting":[59],"modulating":[61],"this":[62,73],"become":[65],"critical":[67],"focus":[68],"in":[69],"field.":[71],"work,":[74],"we":[75,102],"compiled":[76],"data":[78],"set":[79],"419":[81],"cysteine-targeted":[82],"through":[88],"an":[89,163],"extensive":[90],"literature":[91],"review.":[92],"Employing":[93],"machine":[94],"learning,":[95,97],"deep":[96],"quantum":[99],"mechanical":[100],"calculations,":[101],"evaluated":[103],"intrinsic":[105],"compounds.":[110],"Our":[111],"FP-Stack":[112],"models":[113],"demonstrated":[114],"robust":[115],"Pearson":[116],"Spearman":[118],"correlations":[119],"approximately":[121],"0.80":[122],"0.75":[124],"on":[125,150],"test":[127],"set,":[128],"respectively.":[129],"empowers":[131],"rapid":[132],"accurate":[134],"predictions,":[136],"significantly":[137],"reducing":[138],"computational":[139,165],"costs":[140],"streamlining":[142],"structural":[143],"handling":[144],"experimental":[146],"procedures.":[147],"Experimental":[148],"validation":[149],"acrylamide":[151],"underscored":[153],"predictive":[155],"efficacy":[156],"our":[158],"model.":[159],"study":[161],"efficient":[164],"tool":[166],"prediction":[170],"is":[175],"expected":[176],"offer":[178],"valuable":[179],"insights":[180],"guiding":[182],"discovery":[185],"development.":[187]},"counts_by_year":[{"year":2025,"cited_by_count":2}],"updated_date":"2026-04-06T07:47:59.780226","created_date":"2025-10-10T00:00:00"}