{"id":"https://openalex.org/W4403114556","doi":"https://doi.org/10.1093/bioinformatics/btae594","title":"PocketDTA: an advanced multimodal architecture for enhanced prediction of drug\u2212target affinity from 3D structural data of target binding pockets","display_name":"PocketDTA: an advanced multimodal architecture for enhanced prediction of drug\u2212target affinity from 3D structural data of target binding pockets","publication_year":2024,"publication_date":"2024-10-01","ids":{"openalex":"https://openalex.org/W4403114556","doi":"https://doi.org/10.1093/bioinformatics/btae594","pmid":"https://pubmed.ncbi.nlm.nih.gov/39365726"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btae594","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae594","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/40/10/btae594/60075438/btae594.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://academic.oup.com/bioinformatics/article-pdf/40/10/btae594/60075438/btae594.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Long Zhao","orcid":"https://orcid.org/0009-0007-3642-9078"},"institutions":[{"id":"https://openalex.org/I141649914","display_name":"Nanchang University","ror":"https://ror.org/042v6xz23","country_code":"CN","type":"education","lineage":["https://openalex.org/I141649914"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Long Zhao","raw_affiliation_strings":["Department of Mathematics, School of Mathematics and Computer Sciences, Nanchang University , Nanchang 330031,","Nanchang University Department of Mathematics, School of Mathematics and Computer Sciences, , Nanchang, 330031,"],"affiliations":[{"raw_affiliation_string":"Department of Mathematics, School of Mathematics and Computer Sciences, Nanchang University , Nanchang 330031,","institution_ids":["https://openalex.org/I141649914"]},{"raw_affiliation_string":"Nanchang University Department of Mathematics, School of Mathematics and Computer Sciences, , Nanchang, 330031,","institution_ids":["https://openalex.org/I141649914"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115695041","display_name":"Hongmei Wang","orcid":"https://orcid.org/0000-0002-4538-906X"},"institutions":[{"id":"https://openalex.org/I141649914","display_name":"Nanchang University","ror":"https://ror.org/042v6xz23","country_code":"CN","type":"education","lineage":["https://openalex.org/I141649914"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongmei Wang","raw_affiliation_strings":["Department of Mathematics, School of Mathematics and Computer Sciences, Nanchang University , Nanchang 330031,","Nanchang University Department of Mathematics, School of Mathematics and Computer Sciences, , Nanchang, 330031,"],"affiliations":[{"raw_affiliation_string":"Department of Mathematics, School of Mathematics and Computer Sciences, Nanchang University , Nanchang 330031,","institution_ids":["https://openalex.org/I141649914"]},{"raw_affiliation_string":"Nanchang University Department of Mathematics, School of Mathematics and Computer Sciences, , Nanchang, 330031,","institution_ids":["https://openalex.org/I141649914"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089248160","display_name":"Shaoping Shi","orcid":"https://orcid.org/0000-0003-0045-868X"},"institutions":[{"id":"https://openalex.org/I141103825","display_name":"Nanchang Institute of Technology","ror":"https://ror.org/00avfj807","country_code":"CN","type":"education","lineage":["https://openalex.org/I141103825"]},{"id":"https://openalex.org/I141649914","display_name":"Nanchang University","ror":"https://ror.org/042v6xz23","country_code":"CN","type":"education","lineage":["https://openalex.org/I141649914"]},{"id":"https://openalex.org/I4210120015","display_name":"Nanchang Institute of Science & Technology","ror":"https://ror.org/02q5y6156","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210120015"]},{"id":"https://openalex.org/I4210120266","display_name":"Czech Academy of Sciences, Institute of Mathematics","ror":"https://ror.org/02tv1yf50","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210120266"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Shaoping Shi","raw_affiliation_strings":["Department of Mathematics, School of Mathematics and Computer Sciences, Nanchang University , Nanchang 330031,","Institute of Mathematics and Interdisciplinary Sciences, Nanchang University , Nanchang 330031,","Nanchang University Department of Mathematics, School of Mathematics and Computer Sciences, , Nanchang, 330031,","Nanchang University Institute of Mathematics and Interdisciplinary Sciences, , Nanchang, 330031,"],"affiliations":[{"raw_affiliation_string":"Department of Mathematics, School of Mathematics and Computer Sciences, Nanchang University , Nanchang 330031,","institution_ids":["https://openalex.org/I141649914"]},{"raw_affiliation_string":"Institute of Mathematics and Interdisciplinary Sciences, Nanchang University , Nanchang 330031,","institution_ids":["https://openalex.org/I141649914","https://openalex.org/I4210120015","https://openalex.org/I141103825"]},{"raw_affiliation_string":"Nanchang University Department of Mathematics, School of Mathematics and Computer Sciences, , Nanchang, 330031,","institution_ids":["https://openalex.org/I141649914"]},{"raw_affiliation_string":"Nanchang University Institute of Mathematics and Interdisciplinary Sciences, , Nanchang, 330031,","institution_ids":["https://openalex.org/I141649914","https://openalex.org/I4210120266"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I141649914"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":{"value":3618,"currency":"USD","value_usd":3618},"fwci":8.8428,"has_fulltext":true,"cited_by_count":25,"citation_normalized_percentile":{"value":0.98350163,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"40","issue":"10","first_page":null,"last_page":null},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9925000071525574,"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/interpretability","display_name":"Interpretability","score":0.8329525589942932},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6744989156723022},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.6642600297927856},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.504219651222229},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4533795416355133},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.08968585729598999}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.8329525589942932},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6744989156723022},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.6642600297927856},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.504219651222229},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4533795416355133},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.08968585729598999},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[{"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":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":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","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":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","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},{"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},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1093/bioinformatics/btae594","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae594","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/40/10/btae594/60075438/btae594.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:39365726","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39365726","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":"Bioinformatics (Oxford, England)","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11502498","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11502498","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11502498/pdf/btae594.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btae594","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae594","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/40/10/btae594/60075438/btae594.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1498163977","display_name":null,"funder_award_id":"12261060","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2087396116","display_name":null,"funder_award_id":"China","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3317480652","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5257011130","display_name":null,"funder_award_id":"20242BAB26007","funder_id":"https://openalex.org/F4320322665","funder_display_name":"Natural Science Foundation of Jiangxi Province"},{"id":"https://openalex.org/G5994120800","display_name":null,"funder_award_id":"Natural","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/F4320322665","display_name":"Natural Science Foundation of Jiangxi Province","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4403114556.pdf","grobid_xml":"https://content.openalex.org/works/W4403114556.grobid-xml"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W1988037271","https://openalex.org/W2014689880","https://openalex.org/W2035585923","https://openalex.org/W2053174787","https://openalex.org/W2086286404","https://openalex.org/W2109991441","https://openalex.org/W2768092025","https://openalex.org/W2777416523","https://openalex.org/W2785947426","https://openalex.org/W2898280479","https://openalex.org/W2898293688","https://openalex.org/W2947497907","https://openalex.org/W2964153283","https://openalex.org/W2970971581","https://openalex.org/W3005769002","https://openalex.org/W3029836473","https://openalex.org/W3032123378","https://openalex.org/W3081836708","https://openalex.org/W3096561213","https://openalex.org/W3215525389","https://openalex.org/W4200547951","https://openalex.org/W4205167309","https://openalex.org/W4283010692","https://openalex.org/W4313256479","https://openalex.org/W4318981550","https://openalex.org/W4327550249","https://openalex.org/W4361985865","https://openalex.org/W4367669413","https://openalex.org/W4378782647","https://openalex.org/W4388714023","https://openalex.org/W4390460610","https://openalex.org/W4394698513","https://openalex.org/W4399780209","https://openalex.org/W6752083267"],"related_works":["https://openalex.org/W1986582023","https://openalex.org/W2961085424","https://openalex.org/W2966829450","https://openalex.org/W4306674287","https://openalex.org/W3046775127","https://openalex.org/W3107602296","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W4364306694"],"abstract_inverted_index":{"Code":[0],"and":[1],"data":[2],"are":[3],"available":[4],"at:":[5],"https://github.com/zhaolongNCU/PocketDTA.":[6]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":1}],"updated_date":"2026-04-12T07:58:50.170612","created_date":"2025-10-10T00:00:00"}
