{"id":"https://openalex.org/W4362458590","doi":"https://doi.org/10.1021/acs.jcim.2c01564","title":"Improved GNNs for Log\u202f<i>D</i><sub>7.4</sub> Prediction by Transferring Knowledge from Low-Fidelity Data","display_name":"Improved GNNs for Log\u202f<i>D</i><sub>7.4</sub> Prediction by Transferring Knowledge from Low-Fidelity Data","publication_year":2023,"publication_date":"2023-03-31","ids":{"openalex":"https://openalex.org/W4362458590","doi":"https://doi.org/10.1021/acs.jcim.2c01564","pmid":"https://pubmed.ncbi.nlm.nih.gov/37000044"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01564","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01564","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/A5083079254","display_name":"Yanjing Duan","orcid":"https://orcid.org/0000-0001-5031-5666"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan-Jing Duan","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China"],"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101963894","display_name":"Li Fu","orcid":"https://orcid.org/0009-0000-3036-6984"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Li Fu","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China"],"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100694905","display_name":"Xiaochen Zhang","orcid":"https://orcid.org/0000-0002-8393-9413"},"institutions":[{"id":"https://openalex.org/I89381930","display_name":"Shangqiu Normal University","ror":"https://ror.org/008m8sh03","country_code":"CN","type":"education","lineage":["https://openalex.org/I89381930"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiao-Chen Zhang","raw_affiliation_strings":["School of Information Technology, Shangqiu Normal University, Shangqiu 476000, Henan, P. R. China"],"affiliations":[{"raw_affiliation_string":"School of Information Technology, Shangqiu Normal University, Shangqiu 476000, Henan, P. R. China","institution_ids":["https://openalex.org/I89381930"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078034957","display_name":"Teng-Zhi Long","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Teng-Zhi Long","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China"],"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102508254","display_name":"He Yuan-Hang","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuan-Hang He","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China"],"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075883718","display_name":"Zhaoqian Liu","orcid":"https://orcid.org/0000-0003-0428-3928"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhao-Qian Liu","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China"],"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076594495","display_name":"Aiping L\u00fc","orcid":"https://orcid.org/0000-0002-2303-0494"},"institutions":[{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["HK"],"is_corresponding":false,"raw_author_name":"Ai-Ping Lu","raw_affiliation_strings":["Institute for Advancing Translational Medicine in Bone & Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong SAR 999077, P. R. China"],"affiliations":[{"raw_affiliation_string":"Institute for Advancing Translational Medicine in Bone & Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong SAR 999077, P. R. China","institution_ids":["https://openalex.org/I141568987"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040753258","display_name":"Yafeng Deng","orcid":"https://orcid.org/0000-0003-2416-6913"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ya-Feng Deng","raw_affiliation_strings":["CarbonSilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, P. R. China"],"affiliations":[{"raw_affiliation_string":"CarbonSilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, P. R. China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008663435","display_name":"Chang\u2010Yu Hsieh","orcid":"https://orcid.org/0000-0002-6242-4218"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Chang-Yu Hsieh","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ting-Jun Hou","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083809384","display_name":"Dongsheng Cao","orcid":"https://orcid.org/0000-0003-3604-3785"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["CN","HK"],"is_corresponding":true,"raw_author_name":"Dong-Sheng Cao","raw_affiliation_strings":["Institute for Advancing Translational Medicine in Bone & Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong SAR 999077, P. R. China","Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China"],"affiliations":[{"raw_affiliation_string":"Institute for Advancing Translational Medicine in Bone & Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong SAR 999077, P. R. China","institution_ids":["https://openalex.org/I141568987"]},{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5008663435","https://openalex.org/A5028525523","https://openalex.org/A5083809384"],"corresponding_institution_ids":["https://openalex.org/I139660479","https://openalex.org/I141568987","https://openalex.org/I76130692"],"apc_list":null,"apc_paid":null,"fwci":5.0646,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.95944158,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"63","issue":"8","first_page":"2345","last_page":"2359"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10876","display_name":"Fault Detection and Control Systems","score":0.9758999943733215,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10876","display_name":"Fault Detection and Control Systems","score":0.9758999943733215,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T14470","display_name":"Advanced Data Processing Techniques","score":0.9635000228881836,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11512","display_name":"Anomaly Detection Techniques and Applications","score":0.9603999853134155,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/computer-science","display_name":"Computer science","score":0.5361632704734802},{"id":"https://openalex.org/keywords/fidelity","display_name":"Fidelity","score":0.48229506611824036},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.39493295550346375},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.39391815662384033},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3869326710700989}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5361632704734802},{"id":"https://openalex.org/C2776459999","wikidata":"https://www.wikidata.org/wiki/Q2119376","display_name":"Fidelity","level":2,"score":0.48229506611824036},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.39493295550346375},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.39391815662384033},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3869326710700989},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007858","descriptor_name":"Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007858","descriptor_name":"Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007858","descriptor_name":"Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020003","descriptor_name":"1-Octanol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020003","descriptor_name":"1-Octanol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020003","descriptor_name":"1-Octanol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c01564","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01564","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:37000044","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37000044","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":[],"awards":[{"id":"https://openalex.org/G1499953588","display_name":null,"funder_award_id":"2020B1212030006","funder_id":"https://openalex.org/F4320330241","funder_display_name":"Guangdong Province for Science and Technology Innovative Young Talents"},{"id":"https://openalex.org/G1907839133","display_name":null,"funder_award_id":"2021YFF1201400","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G3103847931","display_name":null,"funder_award_id":"2021RC4011","funder_id":"https://openalex.org/F4320330206","funder_display_name":"Science and Technology Program of Hunan Province"},{"id":"https://openalex.org/G3529804732","display_name":null,"funder_award_id":"2021JJ10068","funder_id":"https://openalex.org/F4320330215","funder_display_name":"Natural Science Foundation for Distinguished Young Scholars of Hunan Province"},{"id":"https://openalex.org/G4953693378","display_name":null,"funder_award_id":"2022JJ80104","funder_id":"https://openalex.org/F4320322843","funder_display_name":"Natural Science Foundation of\u00a0Hunan Province"},{"id":"https://openalex.org/G5068773535","display_name":null,"funder_award_id":"kq2001034","funder_id":"https://openalex.org/F4320327081","funder_display_name":"Science and Technology Bureau, Changsha"},{"id":"https://openalex.org/G7632230142","display_name":null,"funder_award_id":"22173118","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7903508730","display_name":null,"funder_award_id":"22220102001","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/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"},{"id":"https://openalex.org/F4320322843","display_name":"Natural Science Foundation of\u00a0Hunan Province","ror":null},{"id":"https://openalex.org/F4320327081","display_name":"Science and Technology Bureau, Changsha","ror":null},{"id":"https://openalex.org/F4320330206","display_name":"Science and Technology Program of Hunan Province","ror":null},{"id":"https://openalex.org/F4320330215","display_name":"Natural Science Foundation for Distinguished Young Scholars of Hunan Province","ror":null},{"id":"https://openalex.org/F4320330241","display_name":"Guangdong Province for Science and Technology Innovative Young Talents","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W1495461900","https://openalex.org/W1663154925","https://openalex.org/W1973734061","https://openalex.org/W1979103494","https://openalex.org/W1979900513","https://openalex.org/W1987258334","https://openalex.org/W1988037271","https://openalex.org/W1990399577","https://openalex.org/W1994884906","https://openalex.org/W2005518172","https://openalex.org/W2024545614","https://openalex.org/W2036350498","https://openalex.org/W2038706465","https://openalex.org/W2042721486","https://openalex.org/W2058695279","https://openalex.org/W2059333296","https://openalex.org/W2060531713","https://openalex.org/W2062338388","https://openalex.org/W2068171522","https://openalex.org/W2070493638","https://openalex.org/W2074808876","https://openalex.org/W2097559461","https://openalex.org/W2102479939","https://openalex.org/W2115076892","https://openalex.org/W2116105292","https://openalex.org/W2120869341","https://openalex.org/W2160384674","https://openalex.org/W2295598076","https://openalex.org/W2562677145","https://openalex.org/W2672110751","https://openalex.org/W2707449957","https://openalex.org/W2757937588","https://openalex.org/W2798936682","https://openalex.org/W2892741787","https://openalex.org/W2900090807","https://openalex.org/W2962764460","https://openalex.org/W2968734407","https://openalex.org/W2973049920","https://openalex.org/W2995673532","https://openalex.org/W2998075856","https://openalex.org/W2999615587","https://openalex.org/W3000953558","https://openalex.org/W3012894057","https://openalex.org/W3015208165","https://openalex.org/W3032781902","https://openalex.org/W3041133507","https://openalex.org/W3042826782","https://openalex.org/W3073217148","https://openalex.org/W3085084733","https://openalex.org/W3116202926","https://openalex.org/W3119425649","https://openalex.org/W3130218089","https://openalex.org/W3157265962","https://openalex.org/W3163493952","https://openalex.org/W3166272013","https://openalex.org/W3183960680","https://openalex.org/W3202227570","https://openalex.org/W3204865406","https://openalex.org/W3213118997","https://openalex.org/W4221027158","https://openalex.org/W4224220091","https://openalex.org/W4230962467","https://openalex.org/W4250066088","https://openalex.org/W4297179124","https://openalex.org/W4308931182"],"related_works":["https://openalex.org/W2961085424","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","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":{"The":[0,130,190,226],"<i>n</i>-octanol/buffer":[1],"solution":[2],"distribution":[3],"coefficient":[4],"at":[5],"pH":[6],"=":[7,168],"7.4":[8],"(log":[9],"<i>D</i><sub>7.4</sub>)":[10],"is":[11],"an":[12],"indicator":[13],"of":[14,22,33,60,72,100,150,192,257,279,289,330],"lipophilicity,":[15],"and":[16,27,31,87,118,144,185,209,218,252,295,317],"it":[17,121],"influences":[18],"a":[19,78,106,216,287,310],"wide":[20],"variety":[21,288],"absorption,":[23],"distribution,":[24],"metabolism,":[25],"excretion,":[26],"toxicity":[28],"(ADMET)":[29],"properties":[30],"druggability":[32],"compounds.":[34],"In":[35,235,298],"log":[36,113,125,156,231,241,258,284,315],"<i>D</i><sub>7.4</sub>":[37,126,157,232,242,259,316],"prediction,":[38],"graph":[39,140],"neural":[40],"networks":[41],"(GNNs)":[42],"can":[43,307,324],"uncover":[44],"subtle":[45],"structure-property":[46],"relationships":[47],"(SPRs)":[48],"by":[49,68,104,200,245,262],"automatically":[50],"extracting":[51],"features":[52],"from":[53],"molecular":[54,269],"graphs":[55],"that":[56,302,319],"facilitate":[57],"the":[58,69,97,148,160,193,202,220,237,246,253,263,267,277,303],"learning":[59,80],"SPRs,":[61],"but":[62],"their":[63],"performances":[64],"are":[65],"often":[66],"limited":[67],"small":[70],"size":[71],"available":[73],"datasets.":[74],"Herein,":[75],"we":[76,214,300],"present":[77],"transfer":[79],"strategy":[81],"called":[82],"pretraining":[83,105,320],"on":[84,90,109,122,321],"computational":[85,112],"data":[86,92,115,127,207,323],"then":[88,119],"fine-tuning":[89,120],"experimental":[91,124],"(PCFE)":[93],"to":[94,275,283,313],"fully":[95],"exploit":[96],"predictive":[98],"potential":[99],"GNNs.":[101],"PCFE":[102,151],"works":[103],"GNN":[107,134,163],"model":[108,164,196,306],"1.71":[110],"million":[111],"<i>D</i>":[114],"(low-fidelity":[116],"data)":[117],"19,155":[123],"(high-fidelity":[128],"data).":[129],"experiments":[131],"for":[132,155,223,240],"three":[133],"architectures":[135],"(graph":[136],"convolutional":[137],"network":[138,142],"(GCN),":[139],"attention":[141,264],"(GAT),":[143],"Attentive":[145],"FP)":[146],"demonstrated":[147],"effectiveness":[149],"in":[152,333],"improving":[153],"GNNs":[154,326],"predictions.":[158],"Moreover,":[159],"optimal":[161],"PCFE-trained":[162],"(cx-Attentive":[165],"FP,":[166],"<i>R</i><sub>test</sub><sup>2</sup>":[167],"0.909)":[169],"outperformed":[170],"four":[171],"excellent":[172],"descriptor-based":[173],"models":[174,203],"(random":[175],"forest":[176],"(RF),":[177],"gradient":[178,187],"boosting":[179,188],"(GB),":[180],"support":[181],"vector":[182],"machine":[183],"(SVM),":[184],"extreme":[186],"(XGBoost)).":[189],"robustness":[191],"cx-Attentive":[194,304],"FP":[195,305],"was":[197,273],"also":[198],"confirmed":[199],"evaluating":[201],"with":[204],"different":[205],"training":[206],"sizes":[208],"dataset":[210],"splitting":[211],"strategies.":[212],"Therefore,":[213],"developed":[215],"webserver":[217,227],"defined":[219],"applicability":[221],"domain":[222],"this":[224],"model.":[225],"(http://tools.scbdd.com/chemlogd/)":[228],"provides":[229],"free":[230],"prediction":[233],"services.":[234],"addition,":[236],"important":[238],"descriptors":[239],"were":[243,260],"detected":[244],"Shapley":[247],"additive":[248],"explanations":[249],"(SHAP)":[250],"method,":[251],"most":[254],"relevant":[255],"substructures":[256],"identified":[261],"mechanism.":[265],"Finally,":[266],"matched":[268],"pair":[270],"analysis":[271],"(MMPA)":[272],"performed":[274],"summarize":[276],"contributions":[278],"common":[280],"chemical":[281],"substituents":[282],"<i>D</i><sub>7.4</sub>,":[285],"including":[286],"hydrocarbon":[290],"groups,":[291,293],"halogen":[292],"heteroatoms,":[294],"polar":[296],"groups.":[297],"conclusion,":[299],"believe":[301],"serve":[308],"as":[309],"reliable":[311],"tool":[312],"predict":[314],"hope":[318],"low-fidelity":[322],"help":[325],"make":[327],"accurate":[328],"predictions":[329],"other":[331],"endpoints":[332],"drug":[334],"discovery.":[335]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":2}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}