{"id":"https://openalex.org/W4404545455","doi":"https://doi.org/10.1021/acs.jcim.4c01175","title":"CPIScore: A Deep Learning Approach for Rapid Scoring and Interpretation of Protein\u2013Ligand Binding Interactions","display_name":"CPIScore: A Deep Learning Approach for Rapid Scoring and Interpretation of Protein\u2013Ligand Binding Interactions","publication_year":2024,"publication_date":"2024-11-20","ids":{"openalex":"https://openalex.org/W4404545455","doi":"https://doi.org/10.1021/acs.jcim.4c01175","pmid":"https://pubmed.ncbi.nlm.nih.gov/39563077"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01175","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01175","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/A5100625185","display_name":"Li Liang","orcid":"https://orcid.org/0000-0002-4108-5464"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Li Liang","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068114994","display_name":"Yunxin Duan","orcid":null},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yunxin Duan","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101820114","display_name":"Chen Zeng","orcid":"https://orcid.org/0000-0001-5350-7639"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chen Zeng","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060110840","display_name":"Boheng Wan","orcid":null},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Boheng Wan","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071807159","display_name":"Huifeng Yao","orcid":"https://orcid.org/0000-0003-2814-4850"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huifeng Yao","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110948536","display_name":"Haichun Liu","orcid":null},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haichun Liu","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100771173","display_name":"Tao Lu","orcid":"https://orcid.org/0000-0002-5948-4762"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tao Lu","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]},{"raw_affiliation_string":"State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100623321","display_name":"Yanmin Zhang","orcid":"https://orcid.org/0000-0002-4075-7556"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yanmin Zhang","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":"https://orcid.org/0000-0002-4075-7556","affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019756461","display_name":"Yadong Chen","orcid":"https://orcid.org/0000-0002-2189-9356"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]},{"id":"https://openalex.org/I4210164386","display_name":"Hebei Science and Technology Department","ror":"https://ror.org/05k812a28","country_code":"CN","type":"government","lineage":["https://openalex.org/I4210164386"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yadong Chen","raw_affiliation_strings":["Hebei API Crystallization Technology Innovation Center, Shimen Building, No. 8 Xingye Street, Shijiazhuang 052165, China","Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":"https://orcid.org/0000-0002-2189-9356","affiliations":[{"raw_affiliation_string":"Hebei API Crystallization Technology Innovation Center, Shimen Building, No. 8 Xingye Street, Shijiazhuang 052165, China","institution_ids":["https://openalex.org/I4210164386"]},{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101618065","display_name":"Jun Shen","orcid":"https://orcid.org/0000-0002-1088-5549"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jun Shen","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5019756461","https://openalex.org/A5100623321","https://openalex.org/A5101618065"],"corresponding_institution_ids":["https://openalex.org/I161716053","https://openalex.org/I4210164386"],"apc_list":null,"apc_paid":null,"fwci":1.4411,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.8424418,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"64","issue":"23","first_page":"8809","last_page":"8823"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9927999973297119,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9878000020980835,"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/interpretation","display_name":"Interpretation (philosophy)","score":0.636117160320282},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5045112371444702},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4641491174697876},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.43556153774261475},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.41972020268440247},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3601417541503906},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18706321716308594},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.152797669172287},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.07238179445266724}],"concepts":[{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.636117160320282},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5045112371444702},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4641491174697876},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.43556153774261475},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.41972020268440247},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3601417541503906},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18706321716308594},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.152797669172287},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.07238179445266724},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"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":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","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.4c01175","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01175","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:39563077","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39563077","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/G1458795649","display_name":null,"funder_award_id":"KYCX22_0802","funder_id":"https://openalex.org/F4320335769","funder_display_name":"Graduate Research and Innovation Projects of Jiangsu Province"},{"id":"https://openalex.org/G646850217","display_name":null,"funder_award_id":"82073704","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7218254967","display_name":null,"funder_award_id":"81973182","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"},{"id":"https://openalex.org/F4320321542","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718"},{"id":"https://openalex.org/F4320335769","display_name":"Graduate Research and Innovation Projects of Jiangsu Province","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1501531009","https://openalex.org/W1605578858","https://openalex.org/W1950993160","https://openalex.org/W1972148009","https://openalex.org/W1974809008","https://openalex.org/W1985588649","https://openalex.org/W1988111902","https://openalex.org/W1992441011","https://openalex.org/W1993403967","https://openalex.org/W2034763638","https://openalex.org/W2049185580","https://openalex.org/W2114850508","https://openalex.org/W2134967712","https://openalex.org/W2143482176","https://openalex.org/W2148512505","https://openalex.org/W2154670681","https://openalex.org/W2159006106","https://openalex.org/W2161151688","https://openalex.org/W2214665483","https://openalex.org/W2515097834","https://openalex.org/W2573266977","https://openalex.org/W2583907533","https://openalex.org/W2597477172","https://openalex.org/W2600971009","https://openalex.org/W2785947426","https://openalex.org/W2896457183","https://openalex.org/W2900330974","https://openalex.org/W2937307539","https://openalex.org/W3005064662","https://openalex.org/W3087318293","https://openalex.org/W3094686696","https://openalex.org/W3096561213","https://openalex.org/W4223452677","https://openalex.org/W4306986475","https://openalex.org/W4317776906","https://openalex.org/W4321004126","https://openalex.org/W4363675535","https://openalex.org/W4385245566","https://openalex.org/W4399746375","https://openalex.org/W4399974989","https://openalex.org/W4400390591","https://openalex.org/W6947872611"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"Protein\u2013ligand":[0],"binding":[1,57],"affinity":[2],"prediction":[3,54],"is":[4],"a":[5,34,104,128,140],"crucial":[6],"and":[7,46,71,96,159,177],"challenging":[8],"task":[9],"in":[10,101],"the":[11,42,53,61,75,179],"field":[12],"of":[13,44,55,69,107,144,153,181],"drug":[14,182],"discovery.":[15],"However,":[16],"traditional":[17,93],"simulation-based":[18],"computational":[19],"approaches":[20],"are":[21],"often":[22],"prohibitively":[23],"time-consuming,":[24],"limiting":[25],"their":[26],"practical":[27],"utility.":[28],"In":[29],"this":[30],"study,":[31],"we":[32],"introduce":[33],"novel":[35],"deep":[36,98],"learning":[37,95,99],"method,":[38],"CPIScore,":[39],"which":[40,155],"leverages":[41],"capabilities":[43],"Transformer":[45,62],"Graph":[47],"Convolutional":[48],"Networks":[49],"(GCN)":[50],"to":[51,64,124,139,174],"enhance":[52,178],"protein\u2013ligand":[56],"affinity.":[58],"CPIScore":[59,90,114,146],"utilizes":[60],"architecture":[63],"capture":[65],"comprehensive":[66],"global":[67],"contexts":[68],"protein":[70],"ligand":[72],"sequences,":[73],"while":[74],"GCN":[76],"component":[77],"effectively":[78],"extracts":[79],"local":[80],"features":[81],"from":[82,127],"small":[83,161],"molecular":[84],"graphs.":[85],"Our":[86],"results":[87,170],"demonstrate":[88],"that":[89],"surpasses":[91],"both":[92],"machine":[94],"other":[97],"models":[100],"accuracy,":[102],"achieving":[103],"Pearson\u2019s":[105],"r":[106],"0.74":[108],"on":[109],"our":[110],"test":[111],"set.":[112],"Furthermore,":[113],"has":[115],"been":[116],"validated":[117],"across":[118],"multiple":[119],"targets,":[120],"proving":[121],"its":[122],"ability":[123],"discern":[125],"inhibitors":[126,152],"diverse":[129],"compound":[130],"library":[131,143],"with":[132],"high":[133],"enrichment":[134],"rates.":[135],"Notably,":[136],"when":[137],"applied":[138],"generated":[141],"focused":[142],"compounds,":[145],"successfully":[147],"identified":[148],"six":[149],"potent":[150],"small-molecule":[151],"ATR,":[154],"were":[156],"tested":[157],"experimentally":[158],"four":[160],"molecules":[162],"exhibited":[163],"inhibitory":[164],"activity":[165],"below":[166],"ten":[167],"nanomoles.":[168],"These":[169],"highlight":[171],"CPIScore\u2019s":[172],"potential":[173],"significantly":[175],"streamline":[176],"efficiency":[180],"discovery":[183],"processes.":[184]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}