The fledgling field of computer drug design, viewed skeptically by some scientists, gained dramatic validation when scientists from Agouron Pharmaceuticals Inc. reported at a March 18 cancer symposium in Amsterdam that they have created a new compound. Agouron claims the compound, dubbed AG-331, demonstrates "significant anti-tumor activity" in animal tests.

"This is a completely novel chemical entity that was not found in nature," says Mike Varney, a computational chemist at San Diego-based Agouron. "It is not a biotechnology product. It is not a product cloned or screened. We truly built it, atom by atom."

The study of how the shapes of molecules influence their propensity to react is an interdisciplinary field sometimes called molecular recognition. Working under this broad heading are structural and cell biologists; computer scientists; and theoretical, experimental, and computational chemists.

Computational chemists owe much of their progress in developing software for modeling molecules to the seminal work...

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