Table 3 DRAGON Descriptors obtained by cross-correlation and multicolinearity in ADMEWORKS Modelbuilder, and used in the MLP models
From: Global QSAR models of skin sensitisers for regulatory purposes
Symbol | Definition |
|---|---|
Me | mean atomic Sanderson electronegativity (scaled on Carbon atom) |
PW2 | path/walk 2 - Randic shape index |
PW3 | path/walk 3 - Randic shape index |
PCR | ratio of multiple path count over path count |
X3Av | average valence connectivity index chi-3 |
AAC | mean information index on atomic composition |
IVDE | mean information content on the vertex degree equality |