Table 1 Benchmarking datasets
From: DeepDelta: predicting ADMET improvements of molecular derivatives with deep learning
Index | Property | Size | Units | References |
|---|---|---|---|---|
1 | Fraction Unbound, Brain | 253 | Log(fu,brain) | [23] |
2 | Renal Clearance | 636 | Log(CLr) | [25] |
3 | Free Solvation | 642 | Experimental Hydration Free Energy in Water | [20] |
4 | Microsomal Clearance | 731 | Log(mL/min/kg cleared) | [24] |
5 | Hemolytic Toxicity | 828 | Log(HD50) | [18] |
6 | Hepatic Clearance | 881 | Log(mL/min/kg cleared) | [24] |
7 | Caco2 | 910 | Log(Papp) | [19] |
8 | Aqueous Solubility | 1128 | LogS | [26] |
9 | Volume of Distribution at Steady State | 1130 | Log(Body/Blood Concentration in L/kg) | [21] |
10 | Half-Life | 1321 | Log(Half-Life in Hours) | [22] |