Rational drug design implies usage of molecular modeling techniques such as
pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking
to explain the activity of biomolecules, define molecular determinants for interaction with
the drug target, and design more efficient drug candidates. Kinases play an essential role
in cell function and therefore are extensively studied targets in drug design and discovery.
Kinase inhibitors are clinically very important and widely used antineoplastic drugs. In
this review, computational methods used in rational drug design of kinase inhibitors are
discussed and compared, considering some representative case studies.
