Homology modeling and molecular docking, method, uses of Homology modeling and molecular docking, relationship to protein chemistry

1. Homology modeling and
molecular docking

2. 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

3. 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

4. • 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.