{"id":"https://openalex.org/W4387542153","doi":"https://doi.org/10.1186/s13321-023-00764-2","title":"MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal\u2013organic frameworks utilizing graph convolutional networks","display_name":"MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal\u2013organic frameworks utilizing graph convolutional networks","publication_year":2023,"publication_date":"2023-10-11","ids":{"openalex":"https://openalex.org/W4387542153","doi":"https://doi.org/10.1186/s13321-023-00764-2","pmid":"https://pubmed.ncbi.nlm.nih.gov/37821998"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-023-00764-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00764-2","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00764-2","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://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00764-2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5002207845","display_name":"Mehrdad Jalali","orcid":"https://orcid.org/0000-0003-2465-4933"},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Mehrdad Jalali","raw_affiliation_strings":["Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany. mehrdad.jalali@kit.edu","Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany. mehrdad.jalali@kit.edu","Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany. mehrdad.jalali@kit.edu","institution_ids":[]},{"raw_affiliation_string":"Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany. mehrdad.jalali@kit.edu","institution_ids":[]},{"raw_affiliation_string":"Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany","institution_ids":["https://openalex.org/I102335020"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075970032","display_name":"A. D. Dinga Wonanke","orcid":"https://orcid.org/0000-0002-9066-2715"},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"A. D. Dinga Wonanke","raw_affiliation_strings":["Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany","institution_ids":["https://openalex.org/I102335020"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064307923","display_name":"Christof W\u00f6ll","orcid":"https://orcid.org/0000-0003-1078-3304"},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christof W\u00f6ll","raw_affiliation_strings":["Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany. christof.woell@kit.edu","Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany. christof.woell@kit.edu","institution_ids":[]},{"raw_affiliation_string":"Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany","institution_ids":["https://openalex.org/I102335020"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5002207845"],"corresponding_institution_ids":["https://openalex.org/I102335020"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":1.7649,"has_fulltext":true,"cited_by_count":18,"citation_normalized_percentile":{"value":0.83822824,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"15","issue":"1","first_page":"94","last_page":"94"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9986000061035156,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9940999746322632,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/metal-organic-framework","display_name":"Metal-organic framework","score":0.6412327885627747},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6380540132522583},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.41037988662719727},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.36527979373931885},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.32554274797439575},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.29487088322639465},{"id":"https://openalex.org/keywords/adsorption","display_name":"Adsorption","score":0.24731364846229553},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.23054605722427368}],"concepts":[{"id":"https://openalex.org/C179366358","wikidata":"https://www.wikidata.org/wiki/Q909212","display_name":"Metal-organic framework","level":3,"score":0.6412327885627747},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6380540132522583},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.41037988662719727},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.36527979373931885},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.32554274797439575},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.29487088322639465},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.24731364846229553},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.23054605722427368},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-023-00764-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00764-2","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00764-2","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:37821998","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37821998","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:10568891","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10568891","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10568891/pdf/13321_2023_Article_764.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:0ab5b9e535b7483abb1b0a6412b647c9","is_oa":true,"landing_page_url":"https://doaj.org/article/0ab5b9e535b7483abb1b0a6412b647c9","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 15, Iss 1, Pp 1-18 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-023-00764-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00764-2","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00764-2","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":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4387542153.pdf"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W1971421925","https://openalex.org/W1975147762","https://openalex.org/W2028276885","https://openalex.org/W2053294416","https://openalex.org/W2072243025","https://openalex.org/W2122067624","https://openalex.org/W2125664420","https://openalex.org/W2151697120","https://openalex.org/W2290847742","https://openalex.org/W2316126360","https://openalex.org/W2319902168","https://openalex.org/W2324815135","https://openalex.org/W2599075544","https://openalex.org/W2791355014","https://openalex.org/W2999309192","https://openalex.org/W2999565440","https://openalex.org/W3047443805","https://openalex.org/W3091374875","https://openalex.org/W3098062221","https://openalex.org/W3100157108","https://openalex.org/W3103695279","https://openalex.org/W3119971520","https://openalex.org/W3120522788","https://openalex.org/W3121852485","https://openalex.org/W3127941972","https://openalex.org/W3132265404","https://openalex.org/W3137740497","https://openalex.org/W3146635292","https://openalex.org/W3187732168","https://openalex.org/W4200138910","https://openalex.org/W4200366286","https://openalex.org/W4200430103","https://openalex.org/W4206790887","https://openalex.org/W4206967209","https://openalex.org/W4207050013","https://openalex.org/W4212984328","https://openalex.org/W4214674586","https://openalex.org/W4220895305","https://openalex.org/W4224101701","https://openalex.org/W4224911884","https://openalex.org/W4225262593","https://openalex.org/W4225361481","https://openalex.org/W4280570022","https://openalex.org/W4285077815","https://openalex.org/W4310666197","https://openalex.org/W4362636753"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2358668433","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W2382290278","https://openalex.org/W2350741829","https://openalex.org/W2130043461","https://openalex.org/W2530322880","https://openalex.org/W1596801655"],"abstract_inverted_index":{"Metal-organic":[0],"frameworks":[1],"(MOFs),":[2],"are":[3,49],"porous":[4],"crystalline":[5],"structures":[6],"comprising":[7],"of":[8,47,70,98,108,121,124,135,202],"metal":[9,110,174],"ions":[10],"or":[11,52],"clusters":[12],"intricately":[13],"linked":[14],"with":[15,62,105,191],"organic":[16,113,170],"entities,":[17],"displaying":[18],"topological":[19],"diversity":[20],"and":[21,38,44,112,172,213],"effortless":[22],"chemical":[23],"flexibility.":[24],"These":[25],"characteristics":[26],"render":[27],"them":[28],"apt":[29],"for":[30,74,220,223],"multifarious":[31],"applications":[32],"such":[33],"as":[34],"adsorption,":[35],"separation,":[36],"sensing,":[37],"catalysis.":[39],"Predominantly,":[40],"the":[41,66,87,95,109,125,131,155,169,173,199,207],"distinctive":[42],"properties":[43,123],"prospective":[45],"utility":[46],"MOFs":[48,183,222],"discerned":[50],"post-manufacture":[51],"extrapolation":[53],"from":[54,165],"theoretically":[55],"conceived":[56],"models.":[57],"For":[58,85],"empirical":[59],"researchers":[60],"unfamiliar":[61],"hypothetical":[63],"structure":[64],"development,":[65],"meticulous":[67],"crystal":[68],"engineering":[69],"a":[71,75,79,83,142,150,185,192,217],"high-performance":[72],"MOF":[73,100,127,158,164],"targeted":[76],"application":[77],"via":[78],"bottom-up":[80,118],"approach":[81,219],"resembles":[82],"gamble.":[84],"example,":[86],"precise":[88],"pore":[89],"limiting":[90],"diameter":[91],"(PLD),":[92],"which":[93],"determines":[94],"guest":[96,156,200],"accessibility":[97,201],"any":[99,162,203],"cannot":[101],"be":[102],"easily":[103],"inferred":[104],"mere":[106],"knowledge":[107],"ion":[111],"ligand.":[114],"This":[115,176],"limitation":[116,147],"in":[117,137,184,206],"conceptual":[119],"understanding":[120],"specific":[122],"resultant":[126],"may":[128],"contribute":[129],"to":[130,197],"cautious":[132],"industrial-scale":[133],"adoption":[134],"MOFs.Consequently,":[136],"this":[138,146],"study,":[139],"we":[140],"take":[141],"step":[143],"towards":[144],"circumventing":[145],"by":[148],"designing":[149],"new":[151,177,204],"tool":[152,178],"that":[153],"predicts":[154],"accessibility-a":[157],"key":[159],"performance":[160],"indicator-of":[161],"given":[163],"information":[166],"on":[167,180],"only":[168],"linkers":[171],"ions.":[175],"relies":[179],"clustering":[181],"different":[182],"galaxy-like":[186],"social":[187,208],"network,":[188],"MOFGalaxyNet,":[189],"combined":[190],"Graphical":[193],"Convolutional":[194],"Network":[195],"(GCN)":[196],"predict":[198],"entry":[205],"network.":[209],"The":[210],"proposed":[211],"network":[212],"GCN":[214],"results":[215],"provide":[216],"robust":[218],"screening":[221],"various":[224],"host-guest":[225],"interaction":[226],"studies.":[227]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":2}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}
