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