Chapter 3 - Ligand-based drug design (LBDD)

Abstract

The CADD tools study starts with the identification of the hits to the lead generation, modifications, and optimization. The recent modern techniques involve the drug design process by utilizing knowledge regarding molecular binding affinity against the active site of the desired target. The ligand-based drug design (LBDD) and structure-based drug design (SBDD) are the techniques used for the hit identification in the drug design process. In the ligand-based drug design method, the structure of the drug target is not known and the prediction of the structure was done through the homology modeling of the receptor. Then, the best-generated model was selected and further modifications such as QSAR were performed for the finding of the best molecules that show better possible drug-receptor interactions. However, the deep understanding and knowledge of stereochemistry of the model, drug metabolism, and ADME study are crucial for the biological response of the target receptor. Bioisosterism helps in the process optimization with improved pharmacodynamics and pharmacokinetic properties of lead compounds. Furthermore, retrometabolism-based drug design (RMDD) approaches are a vital aspect for the safety and enhanced therapeutically profile of a drug. The use of sciences and technology in the field of computational tools made the revolutionized steps in the medicinal chemistry fields and accelerated the drug design discovery process with less cost.