Table 1.

Representative molecular properties and key parameters identified in docking-based VS of the 23 purchased compounds from ChemDiv database.

Data are expressed as geometric mean values of six runs ± the standard error of the mean (SEM).

The compound number labeled in the ChemDiv database. According to the purity statements, the purity of all compounds purchased from the ChemDiv database is higher than 95%.

^bMolecular weight.

^cThrough the scoring function, affinity, water solubility (logS), lipid-water distribution coefficient (logP), molecular weight, molecular flexibility, hydrogen bond properties, surface accessibility area, CYP2C9 enzyme degradation level, hERG inhibition rate, oral utilization rate, drug interaction A comprehensive evaluation of the risk of action (2D6) and other attributes. The value range is 0-1. The higher the score, the better the affinity and druggability of the compound.

^dSmall molecule compounds are clustered by a skeleton similarity of 0.8, and molecules with the same skeleton have the same MCS value.

^eThe binding energy of the compound and CDA. The lower the value, the stronger the binding ability.