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An Eye-Opening Prediction Tool

July | August 2006 | OpenEye Scientific Software has released Brood 1.0, an extremely fast application for bioisostere prediction. Brood 1.0 searches a database of known chemical fragments at a rate of more than 100 per second and identifies bioisosteres by finding fragments with shape, chemistry, and electrostatics that are similar to a 3-D query fragment. Brood 1.0 is able to build whole-molecule analogs from bioisosteric fragments; generate 3-D overlay of each putative bioisosteric pair; and search more than 250,000 fragments per hour. Brood also offers users the ability to build and search their own fragment databases. This suite includes a tool to fragment a molecular database into unique fragment libraries. The fragments can be generated using Brood’s default fragmentation scheme or a user-supplied fragmentation scheme.

Vendor: OpenEye Scientific Software

Product: Brood 1.0

Availability: Now

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For reprints and/or copyright permission, please contact Angela Parsons, 781.972.5467.