Figure 9.

Comparison of the ligand and molecular dynamics(MD)-derived structure-based pharmacophore models prioritized for virtual screening to identify Hsp90 CTD inhibitors. (a) Ligand-based (LB) model (above) and structure-based (SB) model below. Exclusion volumes not displayed. (b) The LB and MD-SB derived models aligned. Features marked by * belong to the LB model. (c) Alignments of both models and compound 2. The pharmacophore features are as follows: hydrophobic (yellow spheres), aromatic (blue disc), hydrogen bond donor (green arrow), positive ionizable (blue star).