Open Access Open Access  Restricted Access Subscription or Fee Access

Convenient Computational Tools for Development of Novel Drug

Shazia Akhtar


Drug designing is very time and resource consuming practice, necessitating optimization of numerous considerations. Computer-aided drug designing plays a dynamic role in drug innovation and development and has become an essential tool in the pharmaceutical industry. Here, the two elementary methods of computer-aided drug designing, namely structure-based computer-aided drug designing and ligand-based computer-aided drug designing technology are presented.

Keywords: drug, drug designing, QSAR, structure-based, virtual screening

Full Text:



Mandal S., Moudgil M., Mandal S.K. Rational drug design, Eur J Pharmacol. 2009; 625(1–3): 90–100p.

Sliwoski G., Kothiwale S., Meiler J., et al. Computational methods in drug discovery, Pharmacol Rev. 2013; 66(1): 334–95p.

Kalyaanamoorthy S., Chen Y.P. Structure-based drug design to augment hit discovery, Drug Discov Today. 2011; 16: 831–9p.

Jorgensen W.L. Drug discovery: pulled from a protein’s embrace, Nature. 2010; 466: 42–3p.

Irwin J.J., Shoichet B.K. ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 8 million purchasable compounds in ready-to-dock, 3D formats, J Chem Inf Model. 2005; 45: 177–82p.

Haraki K.S., Sheridan R.P., Venkataraghavan R., et al. Looking for pharmacophores in 3-D databases: does conformational searching improve the yield of actives? Tetrahedron Comput Methodol. 1990; 3: 565–73p.

Blaney J.M., Dixon J.S. A good ligand is bard to find: automated docking methods, Perspect Drug Discov Des. 1993; 1: 301–19p.

Jones G., Willett P., Glen R.C., et al. Development and validation of a genetic algorithm for flexible docking, J Mol Biol. 1997; 267: 727–48p.

Wang R., Liu L., Lai L., et al. SCORE: a new empirical method for estimating the binding affinity of a protein-ligand complex, J Mol Model. 1998; 4: 379–94p.

Walters W.P., Stahl M.T., Murcko M.A. Virtual screening: an overview, Drug Discov Today. 1998; 3: 160–78p.

Leach A.R., Hann M.M. The in silica world of virtual libraries, Drug Discov Today. 2000; 5: 326–36p.

Lewis R.A., Pickett S.D., Clark D.E. Computer-aided molecular diversity analysis and combinatorial library design, Rev Comput Chem. 2000; 16: 1–51p.

Vyas V., Jain A., Jain A., et al. Virtual screening: a fast tool for drug design. Sci Pharm. 2008; 76: 333–60p.

Abagyan R., Totrov M. High-throughput docking for lead generation, Curr Opin Chem Biol. 2001; 4: 375–82p.

Lipinski C.A., Lombardo F., Dominy B.W., et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings, Adv Drug Del Rev. 1997; 23: 3–25p.

Ghose A.K., Viswanadhan V.N., Wendoloski J.J. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery, J Combin Chem. 1999; 1: 55–68p.

Johnson M.A., Maggiora G.M. Concepts and Applications of Molecular Similarity. New York: Wiley; 1990.


  • There are currently no refbacks.