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bioinformatics-gao/CASE-BBB-prediction-Data
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The Data fold contains three sub-folds and each sub-fold contains several tables 1) Supplementary-data TableS1: Drug for Training and validation This table contains drug used in training and validation. The drug CID, Drug Name and permeability to Blood-Brain-Barrier (BBB+/-) and reference is listed. TableS2: High Level Group Terms for CNS Symptoms This table lists the drug side effects and drug indication terms used as features for machine leaning, totally 43 "High Level Group Terms" were listed. Table S3. Independent Test Data Set of Drugs Based on CNS Activity This table listes 161 drugs used for testing machine learning performance. The drugs and associated chemical feature data was from the paper of Doniger et al. (2002) J. Comp. Bio., 9, 849–864. Table S4. BBB Permeability Prediction for Drugs in SIDER Database This table is the prediction of BBB permeability of drugs listed in SIDER Database Table S5. Analysis for the predicted BBB+ drugs This table contains clinical observation information from Drug.com and DrugBank database (03/2016) for the predicted BBB+ drugs 2) Intermediate-data Inter-Table1-The HLGT-groups associated with each SOC in Nervous System Disorders SOC and Psychiatric Disorders SOC All the Preferred Term (PT) under each 43 HLGT (TableS2) were listed in this Table. Inter-Table2-SideEffects (PT level) of Each Drug All Side effects associated with the drug were listed following the Drug CID Inter-Table3-Indications (PT level) of Each Drug All Indications associated with the drug were listed following the Drug CID Inter-Table4-Training and validation drugs with associated occurrence of side effects and indications "1" stands the side effects or indications associated with the drug, "0" stands not recorded Inter-Table5-Independent test data with associated occurrence of side effects and indications "1" stands the side effects or indications associated with the drug, "0" stands not recorded 3) Data-in-the paper Table1-Performance of different kernels in SVM model This table contains data about training and validation with drug side effects for drug BBB permeability with different kernels in SVM models Table2-Performance of different feature groups in SVM model This table contains data about training and validation with drug side effects, drug indications and their combination Table3-The MOST weighted HLGT in the SVM model Table4-The LEAST weighted HLGT in the SVM model Table5-Prediction performance in independent data set Table6-Performance of chemistry & phenotype based prediction The drug chemical features and drug clinical phenotype were used as features for BBB permeability prediction Table7-Category summary of 110 predicted BBB+ drugs Table8-List of default BBB- drugs predicted as BBB impermeable
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