Homology modeling and molecular docking

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.