Computer-assisted design drugs

Olson, E. C. Christoffersen, R. E. Computer-Assisted Drug Design American Chemical Society Washington, 1979. 

Olson EC, Christoffersen RE, editors. Computer-assisted drug design. Based on a symposium sponsored by the Divisions of Computers in Chemistry and Medicinal Chemistry at the ACS/CSJ Chemical Congress, Honolulu, Hawaii, April 2-6, 1979. ACS Symposium Series 112. Washington, DC American Chemical Society, 1979. 

Weinstein, H., R. Osman, and J. P. Green. 1979. The Molecular Basis of Structure-Activity Relationships Quantum Chemical Recognition Mechanisms in Drug-Receptor Interactions. In Computer-Assisted Drug Design. E. C. Olson and R. E. Christofferson, eds. American Chemical Society, Washington, D.C. 

J. P. Bowen and M. Cory, Computer-assisted drug design, in Encyclopedia of Pharmaceutical Technology, Ja. Swarbrick and J. C. Boylan, eds., Marcel Dekker, Inc., New York (2001). 

In summary, successful application of a computer-assisted drug design paradigm is described in this report. As part of this paradigm, the free... 

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. 

Marshall, G.R., Barry, C.D., Bosshard, H.E., Dammkoehler, R.A., Dunn, D.A. The conformational parameter in drug design the active analog approach. In Computer-Assisted Drug Design, Olson, E.C. Christoffersen, R.E. (eds). American Chemical Society, Washington, DC, 1979, 205-226. 

An example of a leading chemical CRO is Albany Molecular (AMRI). It had chemistry revenues 184 million in 2005. AMRI does organic synthesis and chemistry development, supported by computational chemistry for molecular modeling, with computer-assisted drug design. Furthermore, it offers different types of libraries custom, semiexclusive, focused, and natural products. Finally, AMRI conducts its own proprietary R D aimed at licensing preclinical and clinical compounds. 

A. J. Hopfinger (1985). Computer-assisted drug design. J. Med. Chem. 28 1133-1139. 

D. C. Rohrer, D. S. Fullerton, K. Yoshioka, A. H. L. Frome, K. Ahmed (1979). Functional receptor mapping for modified cardenolides use of the Prophet system. In E. C. Olson, R. E. Christoffersen (Eds.). Computer Assisted Drug Design. Washington, DC American Chemical Society, pp. 259-279. 

The pharmaceutical industry has pioneered in the application of computer-assisted drug design methods in product research. To a significant degree this is a consequence of the direct use of computational chemistry in enhancing the efficiency of the chemical lead optimization process. 

Marshall GR, Barry CD, Bosshard HE, Dammkoehler RA, Dunn DA. The conformational parameter in dmg design the active analog approach. In Olson EC, Christoffersens RE eds. Computer-Assisted Drug Design. Honolulu, Hawaii American Chemical Society, 1979 205-226. 

Edward C. Olson and Ralph E. Christoffersen, Computer-Assisted Drug Design, ACS Symposium Series 112, American Chemical Society, Washington, DC, 1979. 

ACS Symposium Series 112, Computer-Assisted Drug Design (ACS, 1979). 

E.J.Corey and W.T.Wipke,Science 166,178(1969) W.T.Wipke, D.Dolata.M.Huber and C.Buse, chapter in ACS Symposium Volume No. 112, "Computer Assisted Drug Design", E.C.Olson and R.C. Christoffersen, Editors(1979)... 

M. Bersohn, Bull. Chem. Soc. Japan, 45, 1897-1903(1972) M. Bersohn,"Syntheses of Drugs Proposed by a Computer Program," American Chemical Society Symposium Volume on Computer Assisted Drug Design, E.C. Olson R.E. Christofferson, Eds., 1979 pp 341-352 M.Bersohn, A. Esack and J. Luchini, Computers Chemistry, 2,105(1978)... 

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