{"id":"https://openalex.org/W4396673307","doi":"https://doi.org/10.1021/acs.jcim.4c00171","title":"MolLoG: A Molecular Level Interpretability Model Bridging Local to Global for Predicting Drug Target Interactions","display_name":"MolLoG: A Molecular Level Interpretability Model Bridging Local to Global for Predicting Drug Target Interactions","publication_year":2024,"publication_date":"2024-05-06","ids":{"openalex":"https://openalex.org/W4396673307","doi":"https://doi.org/10.1021/acs.jcim.4c00171","pmid":"https://pubmed.ncbi.nlm.nih.gov/38709146"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00171","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00171","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/A5096580181","display_name":"Bao-Ming Feng","orcid":"https://orcid.org/0009-0000-3704-1680"},"institutions":[{"id":"https://openalex.org/I44468530","display_name":"Qingdao University of Technology","ror":"https://ror.org/01qzc0f54","country_code":"CN","type":"education","lineage":["https://openalex.org/I44468530"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bao-Ming Feng","raw_affiliation_strings":["School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China"],"raw_orcid":"https://orcid.org/0009-0000-3704-1680","affiliations":[{"raw_affiliation_string":"School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China","institution_ids":["https://openalex.org/I44468530"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100746477","display_name":"Yuanyuan Zhang","orcid":"https://orcid.org/0000-0003-3935-3201"},"institutions":[{"id":"https://openalex.org/I44468530","display_name":"Qingdao University of Technology","ror":"https://ror.org/01qzc0f54","country_code":"CN","type":"education","lineage":["https://openalex.org/I44468530"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yuan-Yuan Zhang","raw_affiliation_strings":["School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China"],"raw_orcid":"https://orcid.org/0000-0003-3935-3201","affiliations":[{"raw_affiliation_string":"School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China","institution_ids":["https://openalex.org/I44468530"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101809941","display_name":"Xiaochen Zhou","orcid":"https://orcid.org/0000-0002-5659-3664"},"institutions":[{"id":"https://openalex.org/I44468530","display_name":"Qingdao University of Technology","ror":"https://ror.org/01qzc0f54","country_code":"CN","type":"education","lineage":["https://openalex.org/I44468530"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiao-Chen Zhou","raw_affiliation_strings":["School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China","institution_ids":["https://openalex.org/I44468530"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100340094","display_name":"Jinlong Wang","orcid":"https://orcid.org/0000-0001-5679-1495"},"institutions":[{"id":"https://openalex.org/I44468530","display_name":"Qingdao University of Technology","ror":"https://ror.org/01qzc0f54","country_code":"CN","type":"education","lineage":["https://openalex.org/I44468530"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jin-Long Wang","raw_affiliation_strings":["School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China","institution_ids":["https://openalex.org/I44468530"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027698491","display_name":"Yinfei Feng","orcid":"https://orcid.org/0000-0002-0172-3302"},"institutions":[{"id":"https://openalex.org/I44468530","display_name":"Qingdao University of Technology","ror":"https://ror.org/01qzc0f54","country_code":"CN","type":"education","lineage":["https://openalex.org/I44468530"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yin-Fei Feng","raw_affiliation_strings":["School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China"],"raw_orcid":"https://orcid.org/0000-0002-0172-3302","affiliations":[{"raw_affiliation_string":"School of Information and Control Engineering, Qingdao University of Technology, Qingdao, 266520 Shandong, China","institution_ids":["https://openalex.org/I44468530"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5100746477"],"corresponding_institution_ids":["https://openalex.org/I44468530"],"apc_list":null,"apc_paid":null,"fwci":2.7656,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.91042411,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"64","issue":"10","first_page":"4348","last_page":"4358"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9952999949455261,"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":0.9851999878883362,"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":0.7796525955200195},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7160987854003906},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.5202104449272156},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.47468826174736023},{"id":"https://openalex.org/keywords/bridging","display_name":"Bridging (networking)","score":0.4643538296222687},{"id":"https://openalex.org/keywords/feature-learning","display_name":"Feature learning","score":0.4443947672843933},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.44359806180000305},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4246850609779358},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.41278374195098877},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3041195869445801}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.7796525955200195},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7160987854003906},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.5202104449272156},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47468826174736023},{"id":"https://openalex.org/C174348530","wikidata":"https://www.wikidata.org/wiki/Q188635","display_name":"Bridging (networking)","level":2,"score":0.4643538296222687},{"id":"https://openalex.org/C59404180","wikidata":"https://www.wikidata.org/wiki/Q17013334","display_name":"Feature learning","level":2,"score":0.4443947672843933},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.44359806180000305},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4246850609779358},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.41278374195098877},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3041195869445801},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","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":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D008958","descriptor_name":"Models, Molecular","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":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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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},{"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.4c00171","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00171","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:38709146","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38709146","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":0.4699999988079071,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G5006056173","display_name":null,"funder_award_id":"ZR2023MF053","funder_id":"https://openalex.org/F4320324174","funder_display_name":"Natural Science Foundation of Shandong Province"},{"id":"https://openalex.org/G89735176","display_name":null,"funder_award_id":"61902430","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/F4320324174","display_name":"Natural Science Foundation of Shandong Province","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1019830208","https://openalex.org/W1498436455","https://openalex.org/W1989662318","https://openalex.org/W2009313526","https://openalex.org/W2012389228","https://openalex.org/W2064675550","https://openalex.org/W2076186508","https://openalex.org/W2098006477","https://openalex.org/W2103375140","https://openalex.org/W2148145769","https://openalex.org/W2152454589","https://openalex.org/W2162392441","https://openalex.org/W2167750555","https://openalex.org/W2194775991","https://openalex.org/W2204695023","https://openalex.org/W2402506318","https://openalex.org/W2563399268","https://openalex.org/W2620998958","https://openalex.org/W2744770608","https://openalex.org/W2748712988","https://openalex.org/W2808753309","https://openalex.org/W2860192827","https://openalex.org/W2887029338","https://openalex.org/W2897803911","https://openalex.org/W2899788782","https://openalex.org/W2911964244","https://openalex.org/W2918239264","https://openalex.org/W2944525610","https://openalex.org/W2944535254","https://openalex.org/W2951019013","https://openalex.org/W2969996838","https://openalex.org/W3005769002","https://openalex.org/W3009836174","https://openalex.org/W3016077459","https://openalex.org/W3018980093","https://openalex.org/W3028589594","https://openalex.org/W3096561213","https://openalex.org/W3109916301","https://openalex.org/W3128501771","https://openalex.org/W3134958209","https://openalex.org/W3177828909","https://openalex.org/W3202227570","https://openalex.org/W4200547951","https://openalex.org/W4205328831","https://openalex.org/W4239510810","https://openalex.org/W4318981550","https://openalex.org/W4323653718","https://openalex.org/W4383374436"],"related_works":["https://openalex.org/W2905433371","https://openalex.org/W2888392564","https://openalex.org/W4310278675","https://openalex.org/W4388422664","https://openalex.org/W4390569940","https://openalex.org/W2905271011","https://openalex.org/W3164948662","https://openalex.org/W4289536128","https://openalex.org/W3153597579","https://openalex.org/W4298151006"],"abstract_inverted_index":{"Developing":[0],"new":[1],"pharmaceuticals":[2],"is":[3,23,86],"a":[4,104,190],"costly":[5],"and":[6,20,31,70,74,81,117,129,138,160,211],"time-consuming":[7],"endeavor":[8],"fraught":[9],"with":[10],"significant":[11],"safety":[12],"risks.":[13],"A":[14],"critical":[15],"aspect":[16],"of":[17,27,35,60,136,149,156,219],"drug":[18,80,95,137],"research":[19],"disease":[21],"therapy":[22],"discerning":[24],"the":[25,58,76,79,123,133,146,153,186],"existence":[26],"interactions":[28,77],"between":[29,78],"drugs":[30],"proteins.":[32],"The":[33,142],"evolution":[34],"deep":[36],"learning":[37,120,155],"(DL)":[38],"in":[39,46,49],"computer":[40],"science":[41],"has":[42],"been":[43],"remarkably":[44],"aided":[45],"this":[47],"regard":[48],"recent":[50],"years.":[51],"Yet,":[52],"two":[53,111,170],"challenges":[54],"remain:":[55],"(i)":[56],"balancing":[57],"extraction":[59],"profound,":[61],"local":[62,83,113,134],"cohesive":[63],"characteristics":[64],"while":[65],"warding":[66],"off":[67],"gradient":[68],"disappearance":[69],"(ii)":[71],"globally":[72],"representing":[73],"understanding":[75],"target":[82],"attributes,":[84],"which":[85],"vital":[87],"for":[88,165,176],"delivering":[89,207],"molecular":[90],"level":[91],"insights":[92],"indispensable":[93],"to":[94,99],"development.":[96],"In":[97],"response":[98],"these":[100],"challenges,":[101],"we":[102],"propose":[103],"DL":[105],"network":[106],"structure,":[107],"MolLoG,":[108],"primarily":[109],"comprising":[110],"modules:":[112],"feature":[114,150,157],"encoders":[115],"(LFE)":[116],"global":[118,154],"interactive":[119],"(GIL).":[121],"Within":[122],"LFE":[124],"module,":[125],"graph":[126],"convolution":[127],"networks":[128],"leap":[130],"blocks":[131],"capture":[132],"features":[135,167],"protein":[139],"molecules,":[140],"respectively.":[141],"GIL":[143],"module":[144],"enables":[145],"efficient":[147],"amalgamation":[148],"information,":[151],"facilitating":[152],"structural":[158],"semantics":[159],"procuring":[161],"multihead":[162],"attention":[163],"weights":[164],"abstract":[166],"stemming":[168],"from":[169],"modalities,":[171],"providing":[172,212],"biologically":[173],"pertinent":[174],"explanations":[175],"black-box":[177],"results.":[178],"Finally,":[179],"predictive":[180],"outcomes":[181],"are":[182],"achieved":[183],"by":[184],"decoding":[185],"unified":[187],"representation":[188],"via":[189],"multilayer":[191],"perceptron.":[192],"Our":[193],"experimental":[194],"analysis":[195],"reveals":[196],"that":[197],"MolLoG":[198],"outperforms":[199],"several":[200],"cutting-edge":[201],"baselines":[202],"across":[203],"four":[204],"data":[205],"sets,":[206],"superior":[208],"overall":[209],"performance":[210],"satisfactory":[213],"results":[214],"when":[215],"elucidating":[216],"various":[217],"facets":[218],"drug-target":[220],"interaction":[221],"predictions.":[222]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
