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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.