المؤلفون: Shang Lou, Zhuohang Yu, Zejun Huang, Haoqiang Wang, Fei Pan, Weihua Li, Guixia Liu, Yun Tang

مصطلحات موضوعية: Biochemistry, Inorganic Chemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, structural fragments associated, shapley additive explanation, identified important features, extract structural alerts, drug safety assessment, deep learning algorithms, attentive fp heatmap, animal experiments alone, acute dermal toxicity, standalone software tool, research would provide, 0 %, respectively, effective tool, silico <, potential risks, potential compounds, positive compounds, human exposure, fold cross, employed sarpy, directly identify, crucial component, best models, active ingredients

Relation: https://figshare.com/articles/journal_contribution/_i_In_Silico_i_Prediction_of_Chemical_Acute_Dermal_Toxicity_Using_Explainable_Machine_Learning_Methods/25257436

الاتاحة: https://doi.org/10.1021/acs.chemrestox.4c00012.s001
https://figshare.com/articles/journal_contribution/_i_In_Silico_i_Prediction_of_Chemical_Acute_Dermal_Toxicity_Using_Explainable_Machine_Learning_Methods/25257436

المؤلفون: Beihong Ji, Yuhui Wu, Elena N. Thomas, Jocelyn N. Edwards, Xibing He, Junmei Wang

المصدر: Artificial Intelligence Chemistry, Vol 1, Iss 2, Pp 100029- (2023)

مصطلحات موضوعية: COVID-19, Machine Learning, In Silico Screening, Antiviral Compounds, SHAP Analysis, Attentive FP, Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2949747723000295; https://doaj.org/toc/2949-7477

URL الوصول: https://doaj.org/article/cf0fd9a14f7147c7a5208e564a12e5cf

المؤلفون: Rajas Ketkar, Yue Liu, Hengji Wang, Hao Tian

المصدر: International Journal of Molecular Sciences; Volume 24; Issue 15; Pages: 11966

مصطلحات موضوعية: graph neural network, acute toxicity, attentive FP, machine learning

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Molecular Informatics; https://dx.doi.org/10.3390/ijms241511966

الاتاحة: https://doi.org/10.3390/ijms241511966

المؤلفون: Xi-xi Hou, Xiao-qing Gong, Long-fei Mao, Ge Sun, Jian-xue Yang

المصدر: Frontiers in Pharmacology, Vol 13 (2022)

مصطلحات موضوعية: erlotinib, 1,2,3-triazole, IDO1, Attentive FP, antitumor, Therapeutics. Pharmacology, RM1-950

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fphar.2022.940704/full; https://doaj.org/toc/1663-9812

URL الوصول: https://doaj.org/article/303f821c77b2496a80ba8f78f937dab6

المؤلفون: Andreas Eibeck (11388984), Daniel Nurkowski (1559008), Angiras Menon (6842750), Jiaru Bai (10534865), Jinkui Wu (8436498), Li Zhou (54356), Sebastian Mosbach (1559002), Jethro Akroyd (1558999), Markus Kraft (1559005)

مصطلحات موضوعية: Neuroscience, Biological Sciences not elsewhere classified, Information Systems not elsewhere classified, power conversion efficiency, dimensional model representation, bidirectional long short, rather poor performance, attentive fp ), machine learning models, rf ), art performance, term memory, simple gnn, predict pces, perform better, organic photovoltaics, models exhibiting, likely required, hopv15 ), experimental data, data analysis, controlled conditions, computational dataset, baseline models

Relation: https://figshare.com/articles/journal_contribution/Predicting_Power_Conversion_Efficiency_of_Organic_Photovoltaics_Models_and_Data_Analysis/16573230

الاتاحة: https://doi.org/10.1021/acsomega.1c02156.s001

المؤلفون: Xi-xi Hou, Xiao-qing Gong, Long-fei Mao, Ge Sun, Jian-xue Yang

مصطلحات موضوعية: Pharmacology, Basic Pharmacology, Clinical Pharmacology and Therapeutics, Clinical Pharmacy and Pharmacy Practice, Pharmaceutical Sciences, Pharmacogenomics, Toxicology (incl. Clinical Toxicology), Pharmacology and Pharmaceutical Sciences not elsewhere classified, erlotinib, 1,2,3-triazole, IDO1, Attentive FP, antitumor

Relation: https://figshare.com/articles/figure/Image13_Design_synthesis_and_biological_evaluation_of_erlotinib-based_IDO1_inhibitors_TIF/20460216

الاتاحة: https://doi.org/10.3389/fphar.2022.940704.s005
https://figshare.com/articles/figure/Image13_Design_synthesis_and_biological_evaluation_of_erlotinib-based_IDO1_inhibitors_TIF/20460216

المؤلفون: Song, Guangyu

المساهمون: Wang, Hongming

مصطلحات موضوعية: Algorithms, Attentive FP, Deep Learning, Drug Discovery, Graph Attention Network, Graph Convolutional Network, Computer science, Artificial intelligence, Medicine

وصف الملف: application/pdf

Relation: Song, Guangyu. 2024. Exploring Graph Neural Networks for Molecular Activity Prediction. Master's thesis, Harvard University Division of Continuing Education.; https://nrs.harvard.edu/URN-3:HUL.INSTREPOS:37378604

الاتاحة: https://nrs.harvard.edu/URN-3:HUL.INSTREPOS:37378604