Macs in Chemistry

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ROCS 3.2.1 released


OpenEye have just announced the release of a new version of ROCS.

ROCS is a fast shape comparison application, based on the idea that molecules have similar shape if their volumes overlay well and any volume mismatch is a measure of dissimilarity. It uses a smooth Gaussian function to represent the molecular volume, so it is possible to routinely minimize to the best global match. Novel and interesting molecular scaffolds can be identified using ROCS against targets often considered very difficult for computational techniques to address.

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