The distribution
of the pairwise structural similarity within the
sets of screening hits from three types of libraries in comparison
to modeling sets using the kernel density plot for Tc distribution:
Aa, between hits from the Prestwick library; Ab, between the Prestwick
hits and all modeling set compounds; Ac, between the Prestwick hits
and their nearest neighbors in the modeling set. Ba, Between TimTec
GPCR-targeted library hits; Bb, between the TimTec GPCR-targeted library
hits and all modeling set compounds; Bc, between the GPCR-targeted
library hits and their nearest neighbors in the modeling set. Ca,
Between TimTec diversity library hits; Cb, between the TimTec diversity
library hits and all modeling set compounds; Cc, between the TimTec
diversity library hits and their nearest neighbors in the modeling
set.