Drug design computer graphics

O Donnell, T.J. Uses of computer graphics in computer-assisted drug design, computer-aided drug design, methods and applications , Marcell Dekker Inc., New York, 1989. 

Hoi WGJ. Protein crystallography and computer graphics-toward rational drug design. Angew Chem 1986 25 767-778. 

Tapia, O., Paulino, M. and Stamato, F. M. L. G. Computer assisted simulations and molecular graphics methods in molecular design. 1.Theory and applications to enzyme active-site directed drug design,... 

KARMA is an interactive computer assisted drug design tool that incorporates quantitative structure-activity relationships (QSAR), conformational analysis, and three-dimensional graphics. It represents a novel approach to receptor mapping analysis when the x-ray structure of the receptor site is not known, karma utilizes real time interactive three-dimensional color computer graphics combined with numerical computations and symbolic manipulation techniques from the field of artificial intelligence. 

Hopfinger, A. J. "Computational chemistry, molecular graphics and drug design". Pharmacy International 1984,5,224-228. 

Burridge, and C. C. F. Blake, ]. Med. Chem., 25, 785 (1982). Computer Graphics in Drug Design Molecular Modelling of Thyroid Hormone—Prealbumin Interactions. 

Lobanov, V. and Agrafiotis, D.K. A rational approach for combinatorial drug design. Paper presented at the Chemical Structure Association/Molecular Graphics and Modelling Conference on Computational Approaches to the Design and Analysis ofCombinatorial Libraries , University of Sheffield, 14-16 April 1998. 

The receptor model 43 has also been discussed by Humblet and Marshall<80) in a review illustrating the application of 3-D computer graphics to drug design. 

S. G. Galaktionov and G. Marshall, Molecular Graphics and Drug Design 27th Hawaii International Conference on System Sciences, IEEE Computer Society Press, Washington, DC, 1994. 

The 3D space requirements of most molecules can be represented to a good approximation by such Van der Waals surfaces. Fused sphere VDWS s are used extensively in molecular modeling, especially in the interpretation of biochemical processes and computer aided drug design. These approximate molecular surfaces are conceptually simple, their computation and graphical display on a computer screen take relatively short time, even for large biomolecules. 

The introduction of computer graphics changed all that and revolutionized the field of medicinal chemistry such that the goal of rational, scientific drug design is now feasible. 

Wise, M., Cramer, R. D., Ill, Smith, D., Exman, I. Progress in three-dimensional drug design the use of real-time colour graphics and computer postulation of bioactive molecules in DYLOMMS. In Quantitative Approaches to Drug Design (Deardon, J. C., Ed.). Elsevier Amsterdam, 1983, pp. 145-146. 

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