2.3 2D-QSAR model
From Jacob Fulp’s study 29 , we obtained 31 NLRP3 inhibitors’ structure (Figure 6)and IC50value(μM) (Table 1) which included 6 testing set compounds and 25 training set compounds. We drew chemical structures of the compounds by ChemBioDraw software. The activity value of NLRP3 inhibitors was normalized by equation (1):
\(\text{pIC}_{50}=6-\ \operatorname{(}{\text{IC}_{50})}\) (1)
For improving the accuracy of the result, we regarded the pIC50 value as key property. We calculate molecular descriptors of the compounds in Calculate Molecular Properties in DS. From 204 properties, the ones with low correlation were removed, and the 10 with the best correlation were selected. The selected properties and pIC50 were used to build 2D QSAR models respectively. The 2D QSAR models were used to predict the bioactivities (pIC50) of TCM candidates.