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.