Role of Computer-aided drug design and discovery

Fri Feb 12, 2021

Role of Computer-aided drug design and discovery

The drug discovery process is an intricate system which includes an interdisciplinary effort to design effective and commercially feasible medicine. The computational approach in drug design, discovery and development process is taking new shapes, and rapid exploration is being implemented. Introducing a new component of drug in a market is a critical factor and a bit risky too. On the basis of time, money and manpower, it is a costly process and needs a distinctive approach.

Generally speaking, drug design and discovery takes around ten to fourteen years and more than one billion dollars in particular. However, Computer-aided drug design and discovery reduces the time and cost and facilitates to provide efficient service. Computer aided drug design and discovery works to collaborate between structured biologist computational scientists to discover new chemical entities. It adds benefits like cost-saving, in-sight knowledge of drug-receptor moreover it speeds up drug discovery and development.

What are the factors that affecting drug discovery?

  • Medicinal requirement
  • Screening facilities
  • Drug development facilities
  • Expenses of the drug development process

Computational technique collaborated with an analytical process like X-ray, crystallography, NMR, etc. has increasingly escalated the application of CADD or Computer-aided drug design. Carbonic anhydrase inhibitor dorzolamide is used to treat cystoids macular edema, rennin inhibitor aliskiren, HIV, protease inhibitors saquinavir, indinavir for causing human immunodeficiency virus.

What are the major types of Computer aided drug design?

There are typically two types of approaches for drug design via CADD:

  • Structure-based drug design or direct approach
  • Ligand-based drug design or indirect approach
  • 1. Structure-based drug design

    In SBDD (Structured-based drug design), the structure of the targeted protein is known, and communication or bio-affinity for all tested compounds are calculated after the process of docking. It is done to design a new drug molecule, which shows better communication with targeted protein.

    2. Ligand-Based drug design

    In LBDD (Ligand-based drug design), the 3D structure of the target protein is not known; however, the knowledge of ligands which combines to the desired target site, is known. These ligands can be used to develop a pharmacophore model or molecule which possesses all necessary structural features for binding to a target active site.

    Advantages of CADD


    Computer aided drug design and discovery is truly an efficient tool in the area of drug discovery and development. We can fetch the most appealing drug candidate in a very cost-effective way. It provides a potential hope for betterment in the drug discovery area. In the last few years through Computer aided drug design and discovery, a number of impressive researches are achieved so it will play a significant role in the near future.