Computational techniques are widely used in the chemoinformatics and bioinformatics. Most of the drugs produce their effect by interacting with the target molecules via different interactions. However, these interactions are tough to be calculated without use of robotics techniques. The potentials of these drugs depend upon their binding affinity. Due to huge number of such drugs, the measurement of their relative potency is a hard task. In present chapter the authors have discussed about some most common techniques which are widely used in bioinformatics and chemoinformatics. © 2012, IGI Global.