关键词: ADMET, Absorption, distribution, metabolism, elimination and toxicity ADR, Adverse Drug Reaction AI, Artificial Intelligence ANN, Artificial Neural Networks APFP, Atom Pairs 2d FingerPrint AUC, Area under the Curve BBB, Blood–Brain barrier CDK, Chemical Development Kit CNN, Convolutional Neural Networks CNS, Central Nervous System CPI, Compound-protein interaction CV, Cross Validation Cheminformatics DL, Deep Learning DNA, Deoxyribonucleic acid Deep Learning Drug Discovery ECFP, Extended Connectivity Fingerprints FDA, Food and Drug Administration FNN, Fully Connected Neural Networks FP, Fringerprints FS, Feature Selection GCN, Graph Convolutional Networks GEO, Gene Expression Omnibus GNN, Graph Neural Networks GO, Gene Ontology KEGG, Kyoto Encyclopedia of Genes and Genomes MACCS, Molecular ACCess System MCC, Matthews correlation coefficient MD, Molecular Descriptors MKL, Multiple Kernel Learning ML, Machine Learning Machine Learning Molecular Descriptors NB, Naive Bayes OOB, Out of Bag PCA, Principal Component Analyisis QSAR QSAR, Quantitative structure–activity relationship RF, Random Forest RNA, Ribonucleic Acid SMILES, simplified molecular-input line-entry system SVM, Support Vector Machines TCGA, The Cancer Genome Atlas WHO, World Health Organization t-SNE, t-Distributed Stochastic Neighbor Embedding
来 源:
DOI:10.1016/j.csbj.2021.08.011
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