Skip to main content

Table 3 List of final 14 descriptors used in this analysis.

From: In silico approach to screen compounds active against parasitic nematodes of major socio-economic importance

S.No. Descriptor Description
1. AM1_HF The heat of formation (kcal/mol)
2. AM1_HOMO The energy (eV) of the Highest Occupied Molecular Orbital
3. ASA+ Water accessible surface area of all atoms with positive partial charge
4. ASA- Water accessible surface area of all atoms with negative partial charge
5. ASA_P Water accessible surface area of all polar
6. E_ele Electrostatic component of the potential energy.
7. KierFlex Kier molecular flexibility index
8 LogS Log of the aqueous solubility (mol/L).
9. Std_dim3 The square root of the third largest eigenvalue of the covariance matrix of the atomic coordinates.
10. Vsurf_CP  
11. Vsurf_CW2 Capacity factor
12. Vsuf_D8 Hydrophobic volume
13. Vsurf_EWmin Lowest hydrophilic energy
14. Vsurf_HB1 H-bond donor capacity
  1. All the descriptors are derived from MOE software.