EVA is a new molecular descriptor that provides a concise summary
of the fundamental frequency components
of a molecule's infrared range vibrational spectrum in a vector
format. Target structures from the Starlist
database are used to demonstrate the effectiveness of the descriptor
for similarity searching and its difference
from a conventional similarity measure based on the matching of
two-dimensional (2D) fingerprints. The
use of data fusion on the rankings resulting from the EVA-based and the
2D-based similarity measures
results in a combined ranking that can be more effective in simulated
property prediction experiments than
either of the individual rankings.
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