Discovery and optimization of lead molecules in drug designing

During this decade, increasing the demand for drugs with higher specificity and efficacy generates new challenges with drug designing. Lead molecule discovery is associated with the development of novel pharmacological active candidates with therapeutical applicability. The first step involves the determination of chemical structure and their modification, which requires a better fit in the target site to improve their structure affinity relationship with higher efficiency, potency, efficacy, selectivity, thermodynamic and kinetic parameters, and their pharmaceutical properties. Computational drug designing plays a pivotal role in the discovery of novel lead molecules with their structural, functional, and metabolic information. It involves target site identification, hit identification, and hit-to-lead-to-candidate optimization. After these steps, preclinical and clinical trials are applied. Optimization of lead improves the functioning of the developed lead molecule with respect to structure modification, binding affinity, target to lead interaction, toxicity, thermodynamic and pharmacokinetics parameters. However, in silico tools give a new direction and approach to the pharmaceutical industry.