CADD — Computer-Aided Drug Design

Discovery and development of a new drug is a very complex process which takes a lot of time and resources. Therefore, Computer-Aided Drug Design (CADD) approaches are widely used to explain and guide the experiments to speed up the drug discovery process.

Conventional process of drug discovery and development.

CADD can be combined with the wet-lab techniques to elucidate and speedup the drug discovery process to design novel drugs (ex:- antibiotics) for both known and new targets. CADD facilitate the drug design process by minimizing time and cost.

CADD Process

There are two general approaches of Computer-Aided Drug Design (CADD) which are very efficient and powerful techniques in drug discovery and development.

1. Structure Based Drug Design (SBDD)
2. Ligand Based Drug Design (LBDD)

Structure Based Drug Design (SBDD)

In this method, target is a protein or RNA. In here analyze 3- dimensional structural information of target macromolecules. By doing that identify specific sites and interactions that are important of their specific biological activities.

Steps involved in SBDD

Ligand Based Drug Design (LBDD)

In this method, target is a ligand. Structural and electronic properties of molecules use to predict their biological activity, and this is referred to as a Structure-activity relationship (SAR).

Outline of process involved in LBDD (https://www.researchgate.net/figure/Outline-of-process-involved-in-LBDD-7_fig1_327889509)

Information from the CADD methods is used to design compounds that are subjected to chemical synthesis and biological assay.

Advantages of CADD

1.A Cost-effective, time saving, rapid and automatic process.

2.Can obtain an idea about the drug-receptor interaction pattern.

3.Minimize the synthetic and biological testing efforts.

4.Minimize chances of failures in the final phase.

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