The aim of the lead optimization is to maximize bonded and non-bonded interactions between  lead and selected drug targets to improve therapeutic activity and reduce side effects. Structural bioinformatics (molecular docking) plays a vital role in lead identification and optimization.

The lead compound suggested in this process is subjected to an iterative cycle of optimization between in vivo and in vitro experiments and the computational stages until the desired binding affinity of the ligand is reached.

After being administered to the body, drugs may need to be absorbed properly by crossing various barriers like the gastrointestinal tract to enter the bloodstream. Through the  bloodstream, drugs are then distributed to their effector sites in muscles or organs where they are metabolized and then excreted. Thus, at the final step of lead compound optimization, analyses of absorption, distribution, metabolism, excretion, and toxicity (ADMET) are highly required.