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. Author manuscript; available in PMC: 2007 Oct 5.
Published in final edited form as: Bioorg Med Chem. 2007 Feb 11;15(8):2975–2992. doi: 10.1016/j.bmc.2007.02.013

Table 2.

Brief description of the descriptors used in the PLS and nonlinear neural network analyses

Descriptor Definition Typec
Ram a, b Ramification index. 1
DISPp a d COMMA2 value/weighted by atomic polarizabilities. 2
HATS5u a Leverage-weighted autocorrelation of lag 5/unweighted. 3
R5u a R autocorrelation of lag 5/unweighted. 3
R1v+ a R maximal autocorrelation of lag 1/weighted by atomic van der Waals volumes. 3
R5v+ a R maximal autocorrelation of lag 5/weighted by atomic van der Waals volumes. 3
R5e+ a R maximal autocorrelation of lag 5/weighted by atomic Sanderson electronegativities. 3
R4u+ a R maximal autocorrelation of lag 4/unweighted. 3
PW5 a, b Path/walk 5-Randic shape index. 1
LP1 b Lovasz-Pelikan index [leading eigenvalue]. 1
SEige b Eigenvalue sum from electronegativity weighted distance matrix. 1
VEp2 b Average eigenvector coefficient sum from polarizability weighted distance matrix. 1
DISPm a, b d COMMA2 value/weighted by atomic masses. 2
G(N..N)a, b Sum of geometrical distances between N..N. 2
H7m b H autocorrelation of lag 7/weighted by atomic masses. 3
RCON a, b Randic-type R matrix connectivity. 3
R1p+ b R maximal autocorrelation of lag 1/weighted by atomic polarizabilities. 3
HOMT b HOMA (harmonic oscillator model of aromaticity index) total. 4
G1u b 1st component symmetry directional WHIM Index/unweighted. 5
a

Descriptor used in the PLS model

b

Descriptor used in the neural network models.

c

1. Topological; 2. Geometrical; 3. GETAWAY; 4. Aromaticity indices; 5. WHIM