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Table 1 The 7 descriptors remaining after reduction of descriptor space with HSA and used in the AFP models

From: Global QSAR models of skin sensitisers for regulatory purposes

Symbol

Definition

NN

Number of Nitrogen atoms

Gnar

Narumi geometric topological index

X2v

valence connectivity index chi-2

Eeig10r

Eigenvalue 10 from edge adj. matrix weighted by resonance integrals

GGI8

topological charge index of order 8

nCconj

number of non-aromatic conjugated C(sp2)

O-058

= O (atom-centred fragments)