• Surabhi Surabhi
  • BK Singh Head & Dean, Department of Pharmaceutical Sciences, Kumaun University Nainital, India


Discovery and development of a new drug is generally known as a very complex process which takes a lot of time and resources. So now a day’s computer aided drug design approaches are used very widely to increase the efficiency of the drug discovery and development course. Various approaches of CADD are evaluated as promising techniques according to their need, in between all these structure-based drug design and ligand-based drug design approaches are known as very efficient and powerful techniques in drug discovery and development. These both methods can be applied with molecular docking to virtual screening for lead identification and optimization. In the recent times computational tools are widely used in pharmaceutical industries and research areas to improve effectiveness and efficacy of drug discovery and development pipeline. In this article we give an overview of computational approaches, which is inventive process of finding novel leads and aid in the process of drug discovery and development research.

Keywords: computer aided drug discovery, structure-based drug design, ligand-based drug design, virtual screening and molecular docking


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Author Biographies

Surabhi Surabhi

PG Scholar, Department of Pharmaceutical Sciences, Kumaun University Nainital, India

BK Singh, Head & Dean, Department of Pharmaceutical Sciences, Kumaun University Nainital, India

Head & Dean, Department of Pharmaceutical Sciences, Kumaun University Nainital, India


1. Daina A, Blatter MC, Baillie Gerritsen V, Palagi PM, Marek D, Xenarios I, et al. Drug Design Workshop: A Web-Based Educational Tool To Introduce Computer-Aided Drug Design to the General Public. Journal of Chemical Education. 2017; 94(3):335-44.
2. Xiang M, Cao Y, Fan W, Chen L, Mo Y. Computer-aided drug design: lead discovery and optimization. Combinatorial chemistry & high throughput screening. 2012; 15(4):328-37.
3. Hopfinger AJ. Computer-assisted drug design. Journal of medicinal chemistry. 1985; 28(9):1133-9
4. Imam SS, Gilani SJ. Computer Aided Drug Design: A Novel Loom To Drug Discovery. Org. Med. Chem. 2017; 1(4):1-6.
5. Ferreira LG, dos Santos RN, Oliva G, Andricopulo AD. Molecular docking and structure-based drug design strategies. Molecules. 2015; 20(7):13384-421.
6. Anderson AC. The process of structure-based drug design. Chemistry & biology. 2003; 10(9):787-97.
7. Hoque I, Chatterjee A, Bhattacharya S, Biswas R. An Approach of Computer-Aided Drug Design (CADD) Tools for In Silico Pharmaceutical Drug Design and Development. Int. J. Adv. Res. Biol. Sci. 2017; 4(2) 60-71.
8. Macalino SJ, Gosu V, Hong S, Choi S. Role of computer-aided drug design in modern drug discovery. Archives of pharmacal research. 2015; 38(9):1686-701.
9. Lill M. Virtual screening in drug design. In Silico Models for Drug Discovery. 2013 Vol. 993, pp. 1-12. Humana Press, Totowa, NJ.
10. Maithri G, Manasa B, Vani SS, Narendra A, Harshita T. Computational drug design and molecular dynamic studies—a review. Biomedical Data Mining. 2016; 5:1-7.
11. Kar S, Roy K. How far can virtual screening take us in drug discovery? Expert Opin. Drug Discov. 8(3), pp. 245-261.
12. Hernández-Santoyo A, Tenorio-Barajas AY, Altuzar V, Vivanco-Cid H, Mendoza-Barrera C. Protein-protein and protein-ligand docking. InProtein engineering-technology and application 2013. InTech.
13. Guedes IA, de Magalhães CS, Dardenne LE. Receptor–ligand molecular docking. Biophysical reviews. 2014; 6(1):75-87.
14. Zhang S. Computer-aided drug discovery and development. In Drug Design and Discovery. 2011; 716:23-38.
15. Kapetanovic IM. Computer-aided drug discovery and development (CADD): insilico-chemico-biological approach. Chemico-biological interactions. 2008; 171(2):165-76.
16. Shekhar C. In silico pharmacology: computer-aided methods could transform drug development. Chemistry & biology. 2008; 15(5):413-4.
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How to Cite
Surabhi S, Singh B. COMPUTER AIDED DRUG DESIGN: AN OVERVIEW. JDDT [Internet]. 18Sep.2018 [cited 24Jun.2024];8(5):504-9. Available from: