{"id":"https://openalex.org/W4407163143","doi":"https://doi.org/10.1186/s13321-025-00952-2","title":"Barlow Twins deep neural network for advanced 1D drug\u2013target interaction prediction","display_name":"Barlow Twins deep neural network for advanced 1D drug\u2013target interaction prediction","publication_year":2025,"publication_date":"2025-02-05","ids":{"openalex":"https://openalex.org/W4407163143","doi":"https://doi.org/10.1186/s13321-025-00952-2","pmid":"https://pubmed.ncbi.nlm.nih.gov/39910404"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00952-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00952-2","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-00952-2.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-00952-2.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5103053458","display_name":"Maximilian G. Schuh","orcid":"https://orcid.org/0009-0008-2415-8810"},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Maximilian G. Schuh","raw_affiliation_strings":["Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany"],"raw_orcid":"https://orcid.org/0009-0008-2415-8810","affiliations":[{"raw_affiliation_string":"Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031395316","display_name":"Davide Boldini","orcid":"https://orcid.org/0000-0002-4109-3528"},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Davide Boldini","raw_affiliation_strings":["Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany. davide.boldini@tum.de","Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany. davide.boldini@tum.de","institution_ids":["https://openalex.org/I62916508"]},{"raw_affiliation_string":"Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034354590","display_name":"A. Waite Bohne","orcid":null},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Annkathrin I. Bohne","raw_affiliation_strings":["Chair of Biochemistry, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany"],"raw_orcid":"https://orcid.org/0009-0001-9557-663X","affiliations":[{"raw_affiliation_string":"Chair of Biochemistry, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048928672","display_name":"Stephan A. Sieber","orcid":"https://orcid.org/0000-0002-9400-906X"},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Stephan A. Sieber","raw_affiliation_strings":["Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany. stephan.sieber@tum.de","Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany"],"raw_orcid":"https://orcid.org/0000-0002-9400-906X","affiliations":[{"raw_affiliation_string":"Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany. stephan.sieber@tum.de","institution_ids":["https://openalex.org/I62916508"]},{"raw_affiliation_string":"Chair of Organic Chemistry II, Department of Bioscience, TUM School of Natural Sciences, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Ernst-Otto-Fischer Str. 8, 85748, Garching bei M\u00fcnchen, Bavaria, Germany","institution_ids":["https://openalex.org/I62916508"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5103053458"],"corresponding_institution_ids":["https://openalex.org/I62916508"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":11.8574,"has_fulltext":true,"cited_by_count":9,"citation_normalized_percentile":{"value":0.98478399,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"17","issue":"1","first_page":"18","last_page":"18"},"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":0.9993000030517578,"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":0.9916999936103821,"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/computer-science","display_name":"Computer science","score":0.8394560217857361},{"id":"https://openalex.org/keywords/boosting","display_name":"Boosting (machine learning)","score":0.7393038272857666},{"id":"https://openalex.org/keywords/gradient-boosting","display_name":"Gradient boosting","score":0.7361976504325867},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.712098240852356},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6957306265830994},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.65110182762146},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.6293811798095703},{"id":"https://openalex.org/keywords/exploit","display_name":"Exploit","score":0.5422374606132507},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5279844403266907},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.46823590993881226},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.46805211901664734},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4409090578556061},{"id":"https://openalex.org/keywords/deep-neural-networks","display_name":"Deep neural networks","score":0.42360565066337585},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3709394931793213},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.09692898392677307},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.09372588992118835}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8394560217857361},{"id":"https://openalex.org/C46686674","wikidata":"https://www.wikidata.org/wiki/Q466303","display_name":"Boosting (machine learning)","level":2,"score":0.7393038272857666},{"id":"https://openalex.org/C70153297","wikidata":"https://www.wikidata.org/wiki/Q5591907","display_name":"Gradient boosting","level":3,"score":0.7361976504325867},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.712098240852356},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6957306265830994},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.65110182762146},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.6293811798095703},{"id":"https://openalex.org/C165696696","wikidata":"https://www.wikidata.org/wiki/Q11287","display_name":"Exploit","level":2,"score":0.5422374606132507},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5279844403266907},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.46823590993881226},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.46805211901664734},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4409090578556061},{"id":"https://openalex.org/C2984842247","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep neural networks","level":3,"score":0.42360565066337585},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3709394931793213},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.09692898392677307},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.09372588992118835},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-00952-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00952-2","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-00952-2.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:39910404","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39910404","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11800607","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11800607","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11800607/pdf/13321_2025_Article_952.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:e9600bd1fdde439e9a1239f0932f8843","is_oa":true,"landing_page_url":"https://doaj.org/article/e9600bd1fdde439e9a1239f0932f8843","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-14 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00952-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00952-2","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-00952-2.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G7724515330","display_name":null,"funder_award_id":"breakingBAC, 101096911","funder_id":"https://openalex.org/F4320334678","funder_display_name":"European Research Council"}],"funders":[{"id":"https://openalex.org/F4320323383","display_name":"Technische Universit\u00e4t M\u00fcnchen","ror":"https://ror.org/02kkvpp62"},{"id":"https://openalex.org/F4320334678","display_name":"European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4407163143.pdf","grobid_xml":"https://content.openalex.org/works/W4407163143.grobid-xml"},"referenced_works_count":74,"referenced_works":["https://openalex.org/W1500036797","https://openalex.org/W1972156862","https://openalex.org/W1985270532","https://openalex.org/W1986240377","https://openalex.org/W1988037271","https://openalex.org/W1993046136","https://openalex.org/W2021748110","https://openalex.org/W2055043387","https://openalex.org/W2062989416","https://openalex.org/W2082912027","https://openalex.org/W2086286404","https://openalex.org/W2093117046","https://openalex.org/W2096525273","https://openalex.org/W2096864392","https://openalex.org/W2110065044","https://openalex.org/W2130479394","https://openalex.org/W2134967712","https://openalex.org/W2143411881","https://openalex.org/W2158714788","https://openalex.org/W2200017991","https://openalex.org/W2295598076","https://openalex.org/W2547696628","https://openalex.org/W2556851635","https://openalex.org/W2877748953","https://openalex.org/W2892113269","https://openalex.org/W2900090807","https://openalex.org/W2902812092","https://openalex.org/W2949676527","https://openalex.org/W2970971581","https://openalex.org/W2971690404","https://openalex.org/W2999615587","https://openalex.org/W3003257820","https://openalex.org/W3018980093","https://openalex.org/W3028589594","https://openalex.org/W3032123378","https://openalex.org/W3035302862","https://openalex.org/W3082081167","https://openalex.org/W3103145119","https://openalex.org/W3113291402","https://openalex.org/W3161074857","https://openalex.org/W3161224560","https://openalex.org/W3167575787","https://openalex.org/W3177500196","https://openalex.org/W3189949217","https://openalex.org/W3201539868","https://openalex.org/W3215525389","https://openalex.org/W4205440119","https://openalex.org/W4214530112","https://openalex.org/W4229447215","https://openalex.org/W4247067116","https://openalex.org/W4281701642","https://openalex.org/W4283010692","https://openalex.org/W4283738320","https://openalex.org/W4289274885","https://openalex.org/W4292265045","https://openalex.org/W4307468223","https://openalex.org/W4318981550","https://openalex.org/W4375858802","https://openalex.org/W4378745563","https://openalex.org/W4379932151","https://openalex.org/W4385255463","https://openalex.org/W4385950555","https://openalex.org/W4388615774","https://openalex.org/W4390572162","https://openalex.org/W4391421463","https://openalex.org/W4392544734","https://openalex.org/W4396721167","https://openalex.org/W4396895148","https://openalex.org/W4399363710","https://openalex.org/W4399746375","https://openalex.org/W4403947974","https://openalex.org/W6679338098","https://openalex.org/W6757251034","https://openalex.org/W6815630410"],"related_works":["https://openalex.org/W2967733078","https://openalex.org/W3204430031","https://openalex.org/W3137904399","https://openalex.org/W4310492845","https://openalex.org/W2885778889","https://openalex.org/W4310224730","https://openalex.org/W2766514146","https://openalex.org/W4289703016","https://openalex.org/W2885516856","https://openalex.org/W3094138326"],"abstract_inverted_index":{"Accurate":[0],"prediction":[1],"of":[2,45,65,69,97,157,172,247],"drug-target":[3,158,248],"interactions":[4,159,242,249],"is":[5],"critical":[6],"for":[7,39,88,164],"advancing":[8],"drug":[9,166],"discovery.":[10],"By":[11,114],"reducing":[12],"time":[13],"and":[14,18,72,82,126,155,168,195,206,216,243],"cost,":[15],"machine":[16,75],"learning":[17,20,71,202],"deep":[19,70,201],"can":[21,183],"accelerate":[22],"this":[23],"laborious":[24],"discovery":[25],"process.":[26],"In":[27,139],"a":[28],"novel":[29],"approach,":[30,198],"BarlowDTI,":[31],"we":[32,118,141,176,223],"utilise":[33],"the":[34,43,46,77,86,95,104,130,153,170,200,225,245],"powerful":[35],"Barlow":[36,204],"Twins":[37,205],"architecture":[38],"feature-extraction":[40],"while":[41],"considering":[42],"structure":[44],"target":[47],"protein.":[48],"Our":[49,192],"method":[50,100,231],"achieves":[51],"state-of-the-art":[52,211],"predictive":[53],"performance":[54],"against":[55,146],"multiple":[56,214],"established":[57],"benchmarks":[58,217],"using":[59,218],"only":[60,219],"one-dimensional":[61,136,220],"input.":[62,221],"The":[63],"use":[64,96],"our":[66],"hybrid":[67,197],"approach":[68],"gradient":[73,207],"boosting":[74,208],"as":[76],"underlying":[78],"predictor":[79],"ensures":[80],"fast":[81],"efficient":[83,194],"predictions":[84],"without":[85],"need":[87],"substantial":[89],"computational":[90],"resources.":[91],"We":[92],"also":[93],"propose":[94],"an":[98,178,229],"influence":[99,230],"to":[101,133],"investigate":[102],"how":[103],"model":[105,203,234],"reaches":[106],"its":[107],"decision":[108],"based":[109],"on":[110],"individual":[111],"training":[112],"samples.":[113],"comparing":[115],"co-crystal":[116],"structures,":[117],"find":[119],"that":[120,182,232],"BarlowDTI":[121],"effectively":[122],"exploits":[123],"catalytically":[124],"active":[125],"stabilising":[127],"residues,":[128],"highlighting":[129],"model's":[131],"ability":[132],"generalise":[134],"from":[135],"input":[137],"data.":[138],"addition,":[140],"further":[142],"benchmark":[143],"new":[144],"baselines":[145],"existing":[147],"methods.":[148],"Together,":[149],"these":[150],"innovations":[151],"improve":[152],"efficiency":[154],"effectiveness":[156],"predictions,":[160],"providing":[161,237],"robust":[162],"tools":[163],"accelerating":[165],"development":[167],"deepening":[169],"understanding":[171],"molecular":[173,241],"interactions.":[174],"Therefore,":[175],"provide":[177],"easy-to-use":[179],"web":[180],"interface":[181],"be":[184],"freely":[185],"accessed":[186],"at":[187],"https://www.bio.nat.tum.de/oc2/barlowdti":[188],".":[189],"SCIENTIFIC":[190],"CONTRIBUTION:":[191],"computationally":[193],"effective":[196],"combining":[199],"machines,":[209],"outperforms":[210],"methods":[212],"across":[213],"splits":[215],"Furthermore,":[222],"advance":[224],"field":[226],"by":[227],"proposing":[228],"elucidates":[233],"decision-making,":[235],"thereby":[236],"deeper":[238],"insights":[239],"into":[240],"improving":[244],"interpretability":[246],"predictions.":[250]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":5}],"updated_date":"2026-04-25T08:17:42.794288","created_date":"2025-10-10T00:00:00"}
