"In this study, a QSAR model of neuraminidase (NA)
type 1 (N1) was elevated. This map contained two hydrogen bond
acceptor features, one hydrogen bond donor features, and one
positive ionizable feature. In the second step, we created the
interaction maps in the active sites on the neuraminidase type2,
and type7 (N2 and N7) protein structures. The structure-based
pharmacophore map was showed the features on every amino
acid in the active site on the protein structure. The third step was
pharmacophore comparison, root-mean-squared error (RMSE)
was reported for the matching pharmacophore features. The
result showed that the maps of N1, N2, and N7 had subtle
differences in distances of each features. We created the
combined map for N1, N2, and N7 to resolving the difference in
the three NA types. The combined map was employed to NCI
database screening, then, the potent versatile inhibitors were
elevated in the results."
Relation:
IEEE/ACM Transactions on Computational Biology and Bioinformatics
