ABSTRACT
Retrometabolic drug design (RMDD) focus on designing the compounds mainly by Chemical Delivery System and Soft Drugs approaches. Both approaches are different by concept but general by nature, and can be applied to all drug classes. A major advantage of considering biologically active agents as soft drugs is their fast and efficient metabolism rate. Some natural hormones and other biologically active neurotransmitters can be considered very active in such a design. Computational models exist in every level of drug discovery including drug binding affinity, pharmacokinetic/pharmacodynamics calculation and clinical trial design. Computer Aided Drug Design is a useful tool which calculates various molecular properties such as hydrolytic liability and introduces quantitative measures to rank. The system combines various structure generating rules of soft drug design with predictive quantitative structure–activity/structure–metabolism relationship (QSAR/QSMR) models. The overall process for the QSMR involves following main steps: lead identification; structure generation; descriptor calculation; candidate ranking and hydrolytic liability.
