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PHARMACOINFORMATICS: Revolutionizing drug discovery research






Drug Design




Designing drugs?! I heard about designer cloths. But designer drugs? What?! Can drugs be designed? many a people arise this question with a doubt in their face. My answer to this question is "Yes", provided we have enough biological data with us to start with. Of course, we can't blindly design a drug out of vacuum for a particular disease. Drug design can be regarded as a process in which we predict that a particular molecule (real or virtual) can act on a particular target with certain level of affinity.

Drug design process is not a new concept. It has been in practice for a long time, as I could perceive. After finding a series of molecules to be active for a particular target, chemist tries to find the features of the molecule which make them active. In this process, they perform changes in the molecular structure and determine the activity of newly synthesized molecule. This way of finding molecules with better activity can be considered as a proto-type of drug design process.

Now the question arises.... Can we use computers in this process?

Researchers did brainstorming in this aspect and came out with logical applications of computational methods of drug design. (more about computational drug design by David Young Cytoclonal Pharmaceutics Inc).

Structure-Based Drug Design (SBDD) is explained here at Active-Sight nicely with examples.

At one of the ACS webpages, I found an interesting article about SBDD by CELIA M. HENRY. (STRUCTURE-BASED DRUG DESIGN; SCIENCE & TECHNOLOGY; PHARMACEUTICALS; June 4, 2001 Volume 79, Number 23 CENEAR 79 23 pp. 69-74 ISSN 0009-2347)

Early successful attempts were made for discovering ACE inhibitor for hypertension (Captopril, Enalapril etc). Later on many successful results came with more involvement of computational techniques.

More information can be obtained from these places..

1. Larry Hardy & Antony Malikayil, The impact of structure-guided drug design on clinical agents, Current Drug Discovery, 2003, December,15-20.

2. BD Dorsey, RB Levin, SL McDaniel, JP Vacca, JP Guare, PL Darke, JA Zugay, EA Emini, WA Schleif, JC. Quintero, JH Lin, I-W Chen, MK Holloway, PMD Fitzgerald, MG. Axel, D Ostovic, PS Anderson, JR Huff. L-735,524: The Design of a Potent and Orally Bioavailable HIV Protease Inhibitor. J Med Chem 37:3443-3451, 1994.

3. Holloway, M. K. et al. In Computer-Aided Molecular Design, Reynolds, C. H. et al., Eds. ACS Symp. Series 589:36-50, 1995.

4. SW Kaldor, VJ Kalish, JF Davies, II, BV Shetty, JE Fritz, K Appelt, JA Burgess, KM Campanale, NY Chirgadze, DK Clawson, BA Dressman, SD Hatch, DA Khalil, MB Kosa, PP Lubbehusen, MA Muesing, AK Patick, SH Reich, KS Su, JH Tatlock. Viracept (Nelfinavir Mesylate, AG1343): A Potent, Orally Bioavailable Inhibitor of HIV-1 Protease. J Med Chem 40:3979-3985, 1997.

5.. J Greer, JW Erickson, JJ Baldwin, MD Varney. Application of the Three-Dimensional Structures of Protein Target Molecules in
Structure-Based Drug Design J Med Chem 37:1035-1054; 1994.

6. von Itzstein, M.; Wu, W. Y.; Kok, G. B.; Pegg, M. S.; Dyason, J. C.; Jin, B.; Van Phan, T.; Smythe, M.; White, H. F.; Oliver, S. W.; Colman, P. M.; Varghese, J. N.; Ryan, D. M.; Woods, J. M.; Bethell, R. C.; Hotham, V.J.; Cameron, J. M.; Penn, C. R. Rational Design of Potent Sialidase-based Inhibitors of Influenza Virus Replication. Nature, 363, 418-423 (1993).

7. M. von Itzstein, Jeffrey C. Dyason, Stuart W. Oliver, Hume F. White, Wen-Yang Wu, Gaik B. Kok and Michael S. Pegg, A Study of the Active Site of Influenza Sialidase: An Approach to the Rational Design of Novel Anti-Influenza Drugs. J. Med. Chem., 39, 388-391, (1995).
(Source Dr. Wang's post at )

Pioneer pharmaceutical giants in this field are Pfizer, Merck, Novartis etc.



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