IN THEIR NEVER ENDING search for new drug candidates, pharmaceutical companies are increasingly turning to "combinatorial" chemistry. The idea is to combine molecular building blocks in different ways, thus synthesizing thousands of new chemicals. Each molecule can then be tested for drug-like effects.
Unfortunately, this shotgun approach doesn't always result in a drug candidate. That's why Exton (Pa.) startup 3-Dimensional Pharmaceuticals Inc. has come up with a new twist. In its approach, which just won a broad patent, computers first make "virtual chemicals," then search for those that have simulated biological effects. Since the computer isn't always right, the company then actually makes those promising chemicals. Tests of these substances, in turn, offer new data about the relationship between structure and biological activity, which can be used to fine-tune the chemicals in later rounds of synthesis.
3-D has used the method to find a promising anticlotting compound and now hopes to forge alliances with pharmaceutical partners.