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Table 2 The selected compound molecular descriptors

From: Development of simultaneous interaction prediction approach (SiPA) for the expansion of interaction network of traditional Chinese medicine

Molecular descriptor of compounds Description
BCUT_SMR_3 Molar Refractivity BCUT (3/3)
b_double Number of double bonds
b_max1len Maximum single-bond chain length
dipole Dipole moment
dipoleX Dipole moment (X)
dipoleY Dipole moment (Y)
E_ele Electrostatic energy
E_vdw Van der Waals energy
FASA+ Fractional positive accessible surface area
GCUT_SLOGP_2 LogP GCUT (2/3)
GCUT_SMR_0 Molar Refractivity GCUT (0/3)
PEOE_RPC- Relative negative partial charge
PEOE_VSA + 5 Total positive 5 vdw surface area
PEOE_VSA-0 Total negative 0 vdw surface area
PEOE_VSA-1 Total negative 1 vdw surface area
PEOE_VSA_FPOS Fractional positive vdw surface area
PEOE_VSA_FPPOS Fractional polar positive vdw surface area
pmiX Principal moment of inertia (X)
pmiZ Principal moment of inertia (Z)
Q_VSA_FPNEG Fractional polar negative vdw surface area
Q_VSA_FPPOS Fractional polar positive vdw surface area
rsynth Synthetic Feasibility