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Biochemistry Research International
/
2018
/
Article
/
Tab 3
/
Research Article
Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types
Table 3
List of descriptors constituting the database.
Category of descriptors
Electronic
Lipophilic
Geometrical
Physicochemical
Steric
Name of the descriptors
HOMO energy (E
HOMO
)
LogP (octanol-water partition coefficient)
Torsion (
T
)
Critical pressure (CP)
Density (
D
)
LUMO energy (E
LUMO
)
VDW energy (E
VDW
)
Stretch-bend (SB)
Critical temperature (CT)
Dipole moment (Dp)
Critical volume (CV)
Wiener index (
W
)
Total energy (
E
)
Molar volume (MV)
Repulsion energy (Er)
Number of H-bonding substituents (Hs)