TOOLS: Digital Molecular Library

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Science  25 Feb 2005:
Vol. 307, Issue 5713, pp. 1177
DOI: 10.1126/science.307.5713.1177d

To uncover compounds that might jam HIV's surface molecules or block a key enzyme in cancer cells, researchers can use computer programs that predict whether particular molecules fit together. But databases of candidate compounds for virtual screening are often expensive, a limitation that inspired chemists at the University of California, San Francisco, to launch the free database ZINC. The site holds three-dimensional versions of more than 2.7 million small molecules that users can plug into common structure-matching programs. The list comes from the catalogs of 10 chemical suppliers, so you can order promising compounds. ZINC can customize sets of molecules for testing, and a virtual sketchpad lets you specify substances that carry a particular chemical group.

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