Pharmacophore model generation and use

Details Pharmacophore model generation and use Pharmacophore model generation and use

G - Physics

06

F

G06F 19/00 (2006.01) G01N 33/50 (2006.01) G01N 33/53 (2006.01) G01N 33/68 (2006.01) G06F 17/30 (2006.01)

Patent

CA 2470966

Methods and systems for generating pharmacophore models are characterized both by molecular features that are present in the model and features that are defined as absent. Thus, models can be developed that take into account features such as steric bulk that inhibit activity for a specified target as well as features such as functional groups that promote activity. Features that inhibit activity can be identified by comparing known active molecules with known inactive molecules. Features that are present in the inactive molecules but absent in the active molecules can be defined in a pharmacophore model.

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