Successes of Computer-Assisted Molecular Design

Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 4628S 

In computer-assisted molecular design (CAMD), computational chemistry is directed toward the discovery of new compounds with specific, desired properties. There have been whole books published on CAMD (see, e.g., refs. 1-4). Nevertheless, many research chemists remain unaware of what has been accomplished to date with CAMD. At scientific meetings, one hears too frequently the misstatement that no commercial compound has yet been designed with the aid of computers. Our goal here is to review briefly some documented successes of CAMD. By highlighting these examples, we hope to stimulate a wider appreciation of the technologies of computational chemistry. 

At the most fundamental level are the many instances of molecular prop- 

Whereas much of the research at level one readily makes its way into the scientific literature, the same is not true for level two. It is not easy to extract from the scientific literature an accurate tally of successes at the second 

Proton affinities Polarizabilities Electrostatic potential fields Extinction coefficients 

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DB Boyd. Successes of computer-assisted molecular design. In KB Lipkowitz, DB Boyd, eds. Reviews in Computational Chemistry I. New York VCH, 1990, pp 355-372. 

Donald B. Boyd, Successes of Computer-Assisted Molecular Design. 

Donald B. Boyd, Successes of Computer-Assisted Molecular Design. Ernest R. Davidson, Perspectives on Ab Initio Calculations. 

D. B. Boyd, in Reviews in Computational Chemistry. K. B. Lipkowitz and D. B. Boyd, Eds, VCH Publishers, New York, 1990, pp. 355-371. Successes of Computer-Assisted Molecular Design. 

Chapter 10 by one of us (DBB) spotlights successes of computer-assisted molecular design that have been described in the literature. Some readers may not yet be aware that chemical products, whose discovery was assisted by computational chemistry, have begun to flow to the market. Finally Ernest R. Davidson in Chapter 11 shares his insight and years of experience in computational quantum chemistry. Anyone who is, or plans to be, doing ab initio calculations can benefit from the lessons that have been learned to date. 

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