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Convenient Computational Tools for Development of Novel Drug

Shazia Akhtar

Abstract


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

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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.


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