Homology modeling and molecular docking

Molecular docking?

• In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex

Why homology modeling?

• The availability of target protein structures are limited to perform molecular docking studies

• Theoretical models which are derived from homology modeling are widely used

• As it is based on template-driven modeling, it benefits extensively from structural genomics projects and the increasing availability of representative structures

• If a model of the present invention is a computer model, the chemical entities may be positioned in a druggable region through computational docking. If, on the other hand, the model of the present invention is a structural model, the chemical entities may be positioned in the druggable region by, for example, manual docking. As used herein the term “docking” refers to a process of placing a chemical entity in close proximity with a druggable region, or a process of finding low energy conformations of a chemical entity/druggable region complex.