{"id":"https://openalex.org/W3014750729","doi":"https://doi.org/10.1021/acs.jcim.9b01197","title":"Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation","display_name":"Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation","publication_year":2020,"publication_date":"2020-04-01","ids":{"openalex":"https://openalex.org/W3014750729","doi":"https://doi.org/10.1021/acs.jcim.9b01197","mag":"3014750729","pmid":"https://pubmed.ncbi.nlm.nih.gov/32233478"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b01197","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01197","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/A5101450446","display_name":"Lin Wei","orcid":"https://orcid.org/0000-0002-1977-2700"},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lin Wei","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035136444","display_name":"Wuqiang Wen","orcid":null},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wuqiang Wen","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041781956","display_name":"Li Rao","orcid":"https://orcid.org/0000-0002-0780-6504"},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Li Rao","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056272935","display_name":"Yunyuan Huang","orcid":"https://orcid.org/0000-0003-1857-9498"},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yunyuan Huang","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040593704","display_name":"Mengting Lei","orcid":null},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mengting Lei","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100399842","display_name":"Kai Liu","orcid":"https://orcid.org/0000-0002-0097-0723"},"institutions":[{"id":"https://openalex.org/I150807315","display_name":"Guangxi University","ror":"https://ror.org/02c9qn167","country_code":"CN","type":"education","lineage":["https://openalex.org/I150807315"]},{"id":"https://openalex.org/I4210113348","display_name":"Guangxi University of Chinese Medicine","ror":"https://ror.org/024v0gx67","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210113348"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kai Liu","raw_affiliation_strings":["Institute of Marine Drugs, Guangxi University of Chinese Medicine, Nanning, 530200, People\u2019s Republic of China","Institute of Marine Drugs, Guangxi University of Chinese Medicine, Nanning, 530200, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Marine Drugs, Guangxi University of Chinese Medicine, Nanning, 530200, People\u2019s Republic of China","institution_ids":["https://openalex.org/I150807315","https://openalex.org/I4210113348"]},{"raw_affiliation_string":"Institute of Marine Drugs, Guangxi University of Chinese Medicine, Nanning, 530200, People's Republic of China","institution_ids":["https://openalex.org/I150807315","https://openalex.org/I4210113348"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016737021","display_name":"Saiya Hu","orcid":null},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Saiya Hu","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107873258","display_name":"Rongrong Song","orcid":null},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rongrong Song","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091044190","display_name":"Yanliang Ren","orcid":"https://orcid.org/0000-0001-8565-2152"},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yanliang Ren","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":"https://orcid.org/0000-0001-8565-2152","affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024659569","display_name":"Jian Wan","orcid":"https://orcid.org/0000-0003-4172-1392"},"institutions":[{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jian Wan","raw_affiliation_strings":["International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"],"raw_orcid":"https://orcid.org/0000-0003-4172-1392","affiliations":[{"raw_affiliation_string":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5024659569","https://openalex.org/A5091044190"],"corresponding_institution_ids":["https://openalex.org/I40963666"],"apc_list":null,"apc_paid":null,"fwci":1.5212,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.86270458,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"60","issue":"9","first_page":"4388","last_page":"4402"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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":0.9980999827384949,"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":0.9959999918937683,"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":0.685195803642273},{"id":"https://openalex.org/keywords/moiety","display_name":"Moiety","score":0.5954516530036926},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5863296985626221},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5405257344245911},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5145289301872253},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5012509822845459},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.48541459441185},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.4394029378890991},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4328140616416931},{"id":"https://openalex.org/keywords/non-covalent-interactions","display_name":"Non-covalent interactions","score":0.4186161458492279},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3010198473930359},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.2724211513996124},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.22452786564826965},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.16503530740737915},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.10621622204780579}],"concepts":[{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.685195803642273},{"id":"https://openalex.org/C2776568683","wikidata":"https://www.wikidata.org/wiki/Q23005640","display_name":"Moiety","level":2,"score":0.5954516530036926},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5863296985626221},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5405257344245911},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5145289301872253},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5012509822845459},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.48541459441185},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4394029378890991},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4328140616416931},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.4186161458492279},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3010198473930359},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2724211513996124},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.22452786564826965},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.16503530740737915},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.10621622204780579},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"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":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","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":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","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":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.9b01197","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01197","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:32233478","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32233478","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":[{"score":0.5299999713897705,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G1937482499","display_name":"\u85fb\u6bd2\u7d20\u964d\u89e3\u9176MlrA\u6d3b\u6027\u4e2d\u5fc3\u53ca\u5176\u50ac\u5316\u964d\u89e3\u85fb\u6bd2\u7d20\u5206\u5b50\u673a\u7406\u7684\u7814\u7a76","funder_award_id":"21472061","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2010640160","display_name":"\u57fa\u4e8eCSAMP\u7b56\u7565\u6784\u5efa\u51c6\u786e\u9884\u6d4b\u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u6784\u8c61\u65b0\u65b9\u6cd5\u7684\u7814\u7a76","funder_award_id":"21873035","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3081922369","display_name":"\u9776\u5411\u84dd\u85fbFBP/SBPase \u7684\u65b0\u578b\u9009\u62e9\u6027\u6740\u85fb\u5242\u7684\u8bbe\u8ba1\u5408\u6210\u53ca\u4f5c\u7528\u673a\u5236\u7814\u7a76","funder_award_id":"21877046","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8309590487","display_name":"\u4ee5\u84dd\u85fb\u679c\u7cd6-1,6-\u4e8c\u78f7\u9178\u919b\u7f29\u9176\u548c\u6c34\u89e3\u9176\u4e3a\u9776\u6807\u7684\u4e00\u5242\u53cc\u9776\u65b0\u578b\u6291\u85fb\u5242\u7684\u5408\u7406\u8bbe\u8ba1\u4e0e\u4f18\u5316\u7814\u7a76","funder_award_id":"21572077","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":94,"referenced_works":["https://openalex.org/W909095322","https://openalex.org/W1482053855","https://openalex.org/W1484101819","https://openalex.org/W1559462448","https://openalex.org/W1587498640","https://openalex.org/W1645109985","https://openalex.org/W1931365650","https://openalex.org/W1964172938","https://openalex.org/W1966130105","https://openalex.org/W1974809008","https://openalex.org/W1982996392","https://openalex.org/W1988111902","https://openalex.org/W1993403967","https://openalex.org/W2002042437","https://openalex.org/W2002368219","https://openalex.org/W2003757380","https://openalex.org/W2005524204","https://openalex.org/W2008525757","https://openalex.org/W2027087190","https://openalex.org/W2027974277","https://openalex.org/W2028159862","https://openalex.org/W2029087609","https://openalex.org/W2030316086","https://openalex.org/W2032084435","https://openalex.org/W2035234098","https://openalex.org/W2036160927","https://openalex.org/W2036926586","https://openalex.org/W2046813714","https://openalex.org/W2050456292","https://openalex.org/W2058063216","https://openalex.org/W2063391304","https://openalex.org/W2065338378","https://openalex.org/W2076883919","https://openalex.org/W2077804275","https://openalex.org/W2078275018","https://openalex.org/W2080570985","https://openalex.org/W2088540000","https://openalex.org/W2105668062","https://openalex.org/W2114163388","https://openalex.org/W2115318272","https://openalex.org/W2120898782","https://openalex.org/W2128332459","https://openalex.org/W2128339707","https://openalex.org/W2134375419","https://openalex.org/W2141528038","https://openalex.org/W2145454199","https://openalex.org/W2160592148","https://openalex.org/W2169678694","https://openalex.org/W2173920250","https://openalex.org/W2208203352","https://openalex.org/W2257896588","https://openalex.org/W2310460235","https://openalex.org/W2314041260","https://openalex.org/W2323926773","https://openalex.org/W2342485871","https://openalex.org/W2347697584","https://openalex.org/W2412958852","https://openalex.org/W2415278285","https://openalex.org/W2467779447","https://openalex.org/W2477504081","https://openalex.org/W2501247313","https://openalex.org/W2548284604","https://openalex.org/W2571078282","https://openalex.org/W2593943479","https://openalex.org/W2605481346","https://openalex.org/W2610277842","https://openalex.org/W2626406025","https://openalex.org/W2724796663","https://openalex.org/W2738547484","https://openalex.org/W2743100848","https://openalex.org/W2748291083","https://openalex.org/W2749641682","https://openalex.org/W2757421225","https://openalex.org/W2767199554","https://openalex.org/W2770761409","https://openalex.org/W2771924086","https://openalex.org/W2773301798","https://openalex.org/W2781619621","https://openalex.org/W2783658781","https://openalex.org/W2785187242","https://openalex.org/W2796108867","https://openalex.org/W2801405255","https://openalex.org/W2804759115","https://openalex.org/W2808301808","https://openalex.org/W2899895039","https://openalex.org/W2900061002","https://openalex.org/W2909584276","https://openalex.org/W2912997371","https://openalex.org/W2914431119","https://openalex.org/W2931997110","https://openalex.org/W2948019599","https://openalex.org/W2976804353","https://openalex.org/W4255215605","https://openalex.org/W4392468778"],"related_works":["https://openalex.org/W2912862995","https://openalex.org/W3129816939","https://openalex.org/W2985427592","https://openalex.org/W4249940513","https://openalex.org/W2009680696","https://openalex.org/W2272768164","https://openalex.org/W2586734331","https://openalex.org/W2341090385","https://openalex.org/W2007530715","https://openalex.org/W3198761186"],"abstract_inverted_index":{"De":[0],"novo":[1,31,180,257],"drug":[2],"design":[3,32],"actively":[4],"seeks":[5],"to":[6],"use":[7],"sets":[8],"of":[9,18,26,41,53,71,86,128,145,152,157,174,190,202,204,220,268],"chemical":[10],"rules":[11],"for":[12],"the":[13,23,39,51,67,78,82,87,100,105,108,114,119,122,149,183,198,205,210,226,230,234,266],"fast":[14],"and":[15,113,168,250],"efficient":[16],"identification":[17],"structurally":[19],"new":[20,61],"chemotypes":[21],"with":[22,104,118,136,242],"desired":[24],"set":[25],"biological":[27],"properties.":[28],"Fragment-based":[29],"de":[30,179,256],"tools":[33,46],"have":[34],"been":[35],"successfully":[36,255],"applied":[37,49],"in":[38,50,68,81,209,225],"discovery":[40],"noncovalent":[42,101],"inhibitors.":[43],"Nevertheless,":[44],"these":[45,175,221],"are":[47],"rarely":[48],"field":[52],"covalent":[54,74,115,154,207],"inhibitor":[55,238],"design.":[56],"Herein,":[57],"we":[58,93],"present":[59],"a":[60,95],"protocol,":[62,92],"called":[63],"Cov_FB3D,":[64],"which":[65,98],"involves":[66],"silico":[69],"assembly":[70],"potential":[72],"novel":[73,235],"inhibitors":[75,170,176,222],"by":[76,185,259],"identifying":[77],"active":[79],"fragments":[80,184],"covalently":[83],"binding":[84,188,200,211],"site":[85,212],"target":[88],"protein.":[89],"In":[90,217],"this":[91,146,260],"propose":[94],"BA-SAMP":[96,231],"strategy,":[97],"combines":[99],"moiety":[102],"score":[103,117],"X-Score":[106],"as":[107,121],"molecular":[109],"mechanism":[110],"(MM)":[111],"level,":[112],"candidate":[116],"PM7":[120],"QM":[123],"level.":[124],"The":[125,187,262],"synthetic":[126,138,252],"accessibility":[127,253],"each":[129],"suggested":[130],"compound":[131],"could":[132,177,195],"be":[133,178],"further":[134],"evaluated":[135],"machine-learning-based":[137],"complexity":[139],"evaluation":[140],"(SCScore).":[141],"An":[142],"in-depth":[143],"test":[144],"protocol":[147],"against":[148],"crystal":[150],"structures":[151],"15":[153],"complexes":[155],"consisting":[156],"BTK":[158],"inhibitors,":[159,161,163,165,167],"KRAS":[160],"EGFR":[162],"EphB1":[164],"MAGL":[166],"MAPK":[169],"revealed":[171],"that":[172],"most":[173,191,203,219],"reproduced":[181],"from":[182],"Cov_FB3D.":[186],"modes":[189],"generated":[192],"reference":[193,206],"poses":[194],"accurately":[196],"reproduce":[197],"known":[199],"mode":[201],"adduct":[208],"(RMSD":[213],"\u2264":[214],"2":[215],"\u00c5).":[216],"particular,":[218],"were":[223],"ranked":[224],"top":[227],"2%,":[228],"using":[229],"strategy.":[232],"Notably,":[233],"human":[236],"ALDOA":[237],"(":[239],"T1":[240],")":[241],"potent":[243],"inhibitory":[244],"activity":[245],"(0.34":[246],"\u00b1":[247],"0.03":[248],"\u03bcM)":[249],"greater":[251],"was":[254],"designed":[258],"protocol.":[261,270],"positive":[263],"results":[264],"confirm":[265],"abilities":[267],"Cov_FB3D":[269]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":1}],"updated_date":"2026-07-30T17:31:21.811387","created_date":"2025-10-10T00:00:00"}