{"id":"https://openalex.org/W4319315007","doi":"https://doi.org/10.1007/s13721-023-00410-9","title":"Development of artificial neural network models to predict the PAMPA effective permeability of new, orally administered drugs active against the coronavirus SARS-CoV-2","display_name":"Development of artificial neural network models to predict the PAMPA effective permeability of new, orally administered drugs active against the coronavirus SARS-CoV-2","publication_year":2023,"publication_date":"2023-02-06","ids":{"openalex":"https://openalex.org/W4319315007","doi":"https://doi.org/10.1007/s13721-023-00410-9"},"language":"en","primary_location":{"id":"doi:10.1007/s13721-023-00410-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s13721-023-00410-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s13721-023-00410-9.pdf","source":{"id":"https://openalex.org/S4210178532","display_name":"Network Modeling Analysis in Health Informatics and Bioinformatics","issn_l":"2192-6662","issn":["2192-6662","2192-6670"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310321666","host_organization_name":"Springer Vienna","host_organization_lineage":["https://openalex.org/P4310321666","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Vienna","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":"Network Modeling Analysis in Health Informatics and Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s13721-023-00410-9.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059992228","display_name":"Chrysoula Gousiadou","orcid":"https://orcid.org/0000-0002-7093-3055"},"institutions":[{"id":"https://openalex.org/I174458059","display_name":"National Technical University of Athens","ror":"https://ror.org/03cx6bg69","country_code":"GR","type":"education","lineage":["https://openalex.org/I174458059"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Chrysoula Gousiadou","raw_affiliation_strings":["School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780 Zografou, Athens, Greece","School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780, Zografou, Athens, Greece"],"raw_orcid":"https://orcid.org/0000-0002-7093-3055","affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780 Zografou, Athens, Greece","institution_ids":["https://openalex.org/I174458059"]},{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780, Zografou, Athens, Greece","institution_ids":["https://openalex.org/I174458059"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068952805","display_name":"Philip Doganis","orcid":"https://orcid.org/0000-0002-0628-8434"},"institutions":[{"id":"https://openalex.org/I174458059","display_name":"National Technical University of Athens","ror":"https://ror.org/03cx6bg69","country_code":"GR","type":"education","lineage":["https://openalex.org/I174458059"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Philip Doganis","raw_affiliation_strings":["School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780 Zografou, Athens, Greece","School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780, Zografou, Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780 Zografou, Athens, Greece","institution_ids":["https://openalex.org/I174458059"]},{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780, Zografou, Athens, Greece","institution_ids":["https://openalex.org/I174458059"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017246181","display_name":"Haralambos Sarimveis","orcid":"https://orcid.org/0000-0002-8607-9965"},"institutions":[{"id":"https://openalex.org/I174458059","display_name":"National Technical University of Athens","ror":"https://ror.org/03cx6bg69","country_code":"GR","type":"education","lineage":["https://openalex.org/I174458059"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Haralambos Sarimveis","raw_affiliation_strings":["School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780 Zografou, Athens, Greece","School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780, Zografou, Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780 Zografou, Athens, Greece","institution_ids":["https://openalex.org/I174458059"]},{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, Heroon Polytechneiou 9, 15780, Zografou, Athens, Greece","institution_ids":["https://openalex.org/I174458059"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5059992228"],"corresponding_institution_ids":["https://openalex.org/I174458059"],"apc_list":{"value":2390,"currency":"EUR","value_usd":2990},"apc_paid":{"value":2390,"currency":"EUR","value_usd":2990},"fwci":1.1571,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.79625807,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"12","issue":"1","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":0.9998000264167786,"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":0.9998000264167786,"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/T11465","display_name":"Drug-Induced Hepatotoxicity and Protection","score":0.9793000221252441,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11460","display_name":"Analytical Methods in Pharmaceuticals","score":0.9768000245094299,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.7387062311172485},{"id":"https://openalex.org/keywords/coronavirus","display_name":"Coronavirus","score":0.6961746215820312},{"id":"https://openalex.org/keywords/severe-acute-respiratory-syndrome-coronavirus-2","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","score":0.5956253409385681},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5749006271362305},{"id":"https://openalex.org/keywords/2019-20-coronavirus-outbreak","display_name":"2019-20 coronavirus outbreak","score":0.5429970026016235},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4182721972465515},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.37823545932769775},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.32694095373153687},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.2977221608161926},{"id":"https://openalex.org/keywords/infectious-disease","display_name":"Infectious disease (medical specialty)","score":0.1320212185382843},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.07270687818527222}],"concepts":[{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.7387062311172485},{"id":"https://openalex.org/C2777648638","wikidata":"https://www.wikidata.org/wiki/Q57751738","display_name":"Coronavirus","level":5,"score":0.6961746215820312},{"id":"https://openalex.org/C3007834351","wikidata":"https://www.wikidata.org/wiki/Q82069695","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","level":5,"score":0.5956253409385681},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5749006271362305},{"id":"https://openalex.org/C3006700255","wikidata":"https://www.wikidata.org/wiki/Q81068910","display_name":"2019-20 coronavirus outbreak","level":3,"score":0.5429970026016235},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4182721972465515},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.37823545932769775},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.32694095373153687},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2977221608161926},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.1320212185382843},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.07270687818527222},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C116675565","wikidata":"https://www.wikidata.org/wiki/Q3241045","display_name":"Outbreak","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s13721-023-00410-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s13721-023-00410-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s13721-023-00410-9.pdf","source":{"id":"https://openalex.org/S4210178532","display_name":"Network Modeling Analysis in Health Informatics and Bioinformatics","issn_l":"2192-6662","issn":["2192-6662","2192-6670"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310321666","host_organization_name":"Springer Vienna","host_organization_lineage":["https://openalex.org/P4310321666","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Vienna","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":"Network Modeling Analysis in Health Informatics and Bioinformatics","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1007/s13721-023-00410-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s13721-023-00410-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s13721-023-00410-9.pdf","source":{"id":"https://openalex.org/S4210178532","display_name":"Network Modeling Analysis in Health Informatics and Bioinformatics","issn_l":"2192-6662","issn":["2192-6662","2192-6670"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310321666","host_organization_name":"Springer Vienna","host_organization_lineage":["https://openalex.org/P4310321666","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Vienna","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":"Network Modeling Analysis in Health Informatics and Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.8600000143051147,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G3527855270","display_name":"The European Nanotechnology Community Informatics Platform: Bridging data and disciplinary gaps for industry and regulators (NanoCommons)","funder_award_id":"731032","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G6036059206","display_name":null,"funder_award_id":"731032","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"}],"funders":[{"id":"https://openalex.org/F4320318628","display_name":"Hellenic Academic Libraries Link","ror":null},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320330142","display_name":"National Technical University of Athens","ror":"https://ror.org/03cx6bg69"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4319315007.pdf"},"referenced_works_count":79,"referenced_works":["https://openalex.org/W28412257","https://openalex.org/W54789453","https://openalex.org/W70551643","https://openalex.org/W94052953","https://openalex.org/W200246251","https://openalex.org/W1619226191","https://openalex.org/W1828735316","https://openalex.org/W1831050183","https://openalex.org/W1862448690","https://openalex.org/W1945024134","https://openalex.org/W1965584529","https://openalex.org/W1977698867","https://openalex.org/W1988195734","https://openalex.org/W2003974648","https://openalex.org/W2006028730","https://openalex.org/W2012727065","https://openalex.org/W2020485499","https://openalex.org/W2023782921","https://openalex.org/W2029380217","https://openalex.org/W2032865438","https://openalex.org/W2039240409","https://openalex.org/W2040389962","https://openalex.org/W2050890076","https://openalex.org/W2057327562","https://openalex.org/W2069506489","https://openalex.org/W2072631488","https://openalex.org/W2089578131","https://openalex.org/W2096525273","https://openalex.org/W2105649494","https://openalex.org/W2107956883","https://openalex.org/W2117277757","https://openalex.org/W2119723273","https://openalex.org/W2124136621","https://openalex.org/W2135732933","https://openalex.org/W2137983211","https://openalex.org/W2143908786","https://openalex.org/W2162415170","https://openalex.org/W2169053895","https://openalex.org/W2213612645","https://openalex.org/W2275988317","https://openalex.org/W2294467502","https://openalex.org/W2316395455","https://openalex.org/W2346034414","https://openalex.org/W2533441777","https://openalex.org/W2563430249","https://openalex.org/W2738133122","https://openalex.org/W2797612297","https://openalex.org/W2880208062","https://openalex.org/W2890444840","https://openalex.org/W2910931863","https://openalex.org/W2921550223","https://openalex.org/W2953773808","https://openalex.org/W2968953851","https://openalex.org/W2990427812","https://openalex.org/W3014862332","https://openalex.org/W3017881119","https://openalex.org/W3019583291","https://openalex.org/W3045195587","https://openalex.org/W3091854803","https://openalex.org/W3106102469","https://openalex.org/W3118853958","https://openalex.org/W3157695836","https://openalex.org/W3160359127","https://openalex.org/W3167514574","https://openalex.org/W3179692152","https://openalex.org/W3189646261","https://openalex.org/W4205440119","https://openalex.org/W4211134995","https://openalex.org/W4220854172","https://openalex.org/W4289274885","https://openalex.org/W4319315007","https://openalex.org/W4399570248","https://openalex.org/W4399582437","https://openalex.org/W4399590352","https://openalex.org/W6869177380","https://openalex.org/W6869345919","https://openalex.org/W6923850581","https://openalex.org/W6931268606","https://openalex.org/W6942691045"],"related_works":["https://openalex.org/W3036314732","https://openalex.org/W3009669391","https://openalex.org/W3176864053","https://openalex.org/W4206669628","https://openalex.org/W3171943759","https://openalex.org/W4292098121","https://openalex.org/W3154141118","https://openalex.org/W4388896133","https://openalex.org/W3031607536","https://openalex.org/W4205317059"],"abstract_inverted_index":{"Abstract":[0],"Responding":[1],"to":[2,13,43,63,80,97,108,141,150,170],"the":[3,8,18,24,53,65,78,84,98,114,152,162,181,191],"pandemic":[4],"caused":[5],"by":[6],"SARS-CoV-2,":[7],"scientific":[9,100],"community":[10],"intensified":[11],"efforts":[12],"provide":[14,175],"drugs":[15],"effective":[16,116],"against":[17,52],"virus.":[19],"To":[20],"strengthen":[21],"these":[22],"efforts,":[23,101],"\u201cCOVID":[25],"Moonshot\u201d":[26],"project":[27,41],"has":[28],"been":[29],"accepting":[30],"public":[31],"suggestions":[32],"for":[33,55,112,179],"computationally":[34],"triaged,":[35],"synthesized,":[36,188],"and":[37,69,76,138,173],"tested":[38],"molecules.":[39],"The":[40,58],"aimed":[42],"identify":[44],"molecules":[45,155,185],"of":[46,60,87,120,128,154,184,193],"low":[47],"molecular":[48],"weight":[49],"with":[50],"activity":[51],"virus,":[54],"oral":[56],"treatment.":[57],"ability":[59],"a":[61,95,126,143,176],"drug":[62,88,135,194],"cross":[64],"intestinal":[66],"cell":[67,136],"membranes":[68],"enter":[70],"circulation":[71],"decisively":[72],"influences":[73],"its":[74],"bioavailability,":[75],"hence":[77],"need":[79],"optimize":[81],"permeability":[82,117,137,153,183],"in":[83,133,157],"early":[85],"stages":[86],"discovery.":[89],"In":[90],"our":[91],"present":[92],"work,":[93],"as":[94],"contribution":[96],"ongoing":[99],"we":[102],"employed":[103],"artificial":[104],"neural":[105],"network":[106],"algorithms":[107],"develop":[109,142],"QSAR":[110],"tools":[111],"modelling":[113],"PAMPA":[115],"(passive":[118],"diffusion)":[119],"orally":[121],"administered":[122],"drugs.":[123],"We":[124],"identified":[125],"set":[127],"61":[129],"features":[130],"most":[131],"relevant":[132],"explaining":[134],"used":[139,149],"them":[140],"stacked":[144],"regression":[145],"ensemble":[146],"model,":[147],"subsequently":[148],"predict":[151],"included":[156],"datasets":[158],"made":[159],"available":[160],"through":[161],"COVID":[163],"Moonshot":[164],"project.":[165],"Our":[166],"model":[167],"was":[168],"shown":[169],"be":[171],"robust":[172],"may":[174],"promising":[177],"framework":[178],"predicting":[180],"potential":[182],"not":[186],"yet":[187],"thus":[189],"guiding":[190],"process":[192],"design.":[195]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3}],"updated_date":"2026-07-16T13:24:37.021932","created_date":"2025-10-10T00:00:00"}
