4D-QSPR Analysis and Virtual Screening of Calcite Growth Inhibitor Libraries

摘要: A training set of 35 compounds whose calcite growth inhibition potencies were measured was used to construct a 4D-QSPR model. site-specific binding pattern atom types in space, that is pharmacophore, consisting six interaction sites between the inhibitors and surface which they bind identified represented by Three these pharmacophore dominate One site indicates its occupancy any inhibitor decreases potency, suggesting this region space occupied surface. second involves an oxygen PO3H2 group, common all set, hydrogen bonding The third major identifies nonpolar as being favorable potency. virtual library 20 analogues evaluated using model high throughput screen, VHTS. Seven ...