A method will be described for deriving phylogenetic-type trees based on 2D structural features. This method is used to identify and describe SAR groups in the active compounds of a HTS dataset. Coalescing the structural classes from the tree into pharmacophore families is based on 3D structures and physical properties derived from those structures. The derivation of coarse QSAR information from this tree will be illustrated using Abbott's MAO screening dataset.
Daylight Chemical Information Systems, Inc.