4.3.2.1. In Silico Studies
With the advances in technology now paving the way to computational
modeling and simulations of almost every biochemical process, in
silico studies have now become a crucial part of the drug development
process. Computer-Aided Drug Design approaches are gaining wide
attention among medicinal chemists, assisting them through every stage
of the drug discovery process . By integrating computational methods
along with experimental data, it is now possible to study the
pharmacodynamics and pharmacokinetics of a drug. In silicostudies have many advantages over in vitro and in vivostudies. The former reduces the need to utilize animal models for
experimentation, they are more economical especially when the study
requires multiple trials for optimization, increased speed of
experiments, and they can also be used in developing a personalized
treatment for every patient. As useful as in silico studies are,
there are some limitations associated with it 1) The applicability of
local computational models becomes very narrow and if the model is
extended for use in other domains, the predicted results might be
inaccurate 2) many in silico test results have not been validatedin vitro and hence the validity of in silico studies is
not yet clearly understood 3) developing computational algorithms is a
complex procedure involving the integration of different models and a
large set of experimental data . In the future, in silico studies
can be expected to be highly developed such that they provide realistic
and better predictive models that can be used on a wider set of
experimental conditions, thus making the screening of various compounds
easier. The step-wise procedure of identification of potential drug
molecules through in silico studies is summarised in