Additional file 1 of HobPre: accurate prediction of human oral bioavailability for small molecules
Creators: name: Wei, Min
name: Zhang, Xudong
name: Pan, Xiaolin
name: Wang, Bo
name: Ji, Changge
name: Qi, Yifei
name: Zhang, John Z. H.
Publisher: name: figshare
Year: 2022
Subjects: subject: Biochemistry
subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer
subject: Mental Health

description: Additional file 1: Table S1. Cut-off values used in different studies and the number of positive and negative samples in each study. Table S2. List of descriptors calculated using Mordred. Table S3. The performance of the consensus model on the training set and each fold in the fivefold cross validation when the cutoff is 50%. Table S4. The performance of the consensus model on the training set and each fold in fivefold cross validation when the cutoff is 20%. Figure S1. The importance matrix plot for the RF model 1 when the cutoff is 50%. Figure S2. The importance matrix plot for the RF model 2 when the cutoff is 50%. Figure S3. The importance matrix plot for the RF model 3 when the cutoff is 50%. Figure S4. The importance matrix plot for the RF model 4 when the cutoff is 50%. Figure S5. The importance matrix plot for the RF model 5 when the cutoff is 50%. Figure S6. SHAP dependence plot of the top 20 features of the RF model 1 when the cutoff is 50%. Figure S7. SHAP dependence plot of the top 20 features of the RF model 2 when the cutoff is 50%. Figure S8. SHAP dependence plot of the top 20 features of the RF model 3 when the cutoff is 50%. Figure S9. SHAP dependence plot of the top 20 features of the RF model 4 when the cutoff is 50%. Figure S10. SHAP dependence plot of the top 20 features of the RF model 5 when the cutoff is 50%. Figure S11. The importance matrix plot for the RF model 1 when the cutoff is 20%. Figure S12. The importance matrix plot for the RF model 2 when the cutoff is 20%. Figure S13. The importance matrix plot for the RF model 3 when the cutoff is 20%. Figure S14. The importance matrix plot for the RF model 4 when the cutoff is 20%. Figure S15. The importance matrix plot for the RF model 5 when the cutoff is 20%. Figure S16. SHAP dependence plot of the top 20 features of the RF model 1 when the cutoff is 20%. Figure S17. SHAP dependence plot of the top 20 features of the RF model 2 when the cutoff is 20%. Figure S18. SHAP dependence plot of the top 20 features of the RF model 3 when the cutoff is 20%. Figure S19. SHAP dependence plot of the top 20 features of the RF model 4 when the cutoff is 20%. Figure S20. SHAP dependence plot of the top 20 features of the RF model 5 when the cutoff is 20%. Figure S21. (A) Importance matrix plot of the consensus model when the cutoff is 20%. (B) A statistical graph of the number of occurrences of the top 20 features that affect all models when the cutoff is 20%. Figure S22. SHAP dependence plot of the top 20 features of the consensus model when the cutoff is 20%.