Table 1.
Summary of data sources for PharmaBench, from left to right: the broad ADMET category, property name, number of ChEMBL entries and bioassays, number of other entries, and a summary of the sources with references.
| Category | Property Name | ChEMBL Entries (Bioassays Number) | Other Entries | Sources Summary |
|---|---|---|---|---|
| Physochemical | LogD | 25,332 (2,261) | 4,132 | AstraZeneca43 |
| Water Solubility | 17,141 (1,849) | 15,692 | Delaney (ESOL)13, Cuietal32, Boobier44, Wang45 | |
| Absorption | Blood-Brain Barrier (BBB) | 14,107 (1,881) | 11,427 | B3DB46, martin33, adenot47 |
| Distribution | Plasma Protein Binding (PPB) | 3,381 (1,296) | — | — |
| Metabolism | CYP 2C9 | 14,775 (3,651) | — | — |
| CYP 2D6 | ||||
| CYP 3A4 | ||||
| Clearance | Human liver microsomes clearance (HLMC) | 16,822 (2,194) | — | — |
| Rat liver microsomes clearance (RLMC) | ||||
| Mouse liver microsomes clearance (MLMC) | ||||
| Toxicity | AMES | 6,051 (1,269) | 27,758 | Xu48, EFSA49, ECVAM49, Hansen50 |
| Total | 97,609 (14,401) | 59,009 |