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Provide an open-source implementation of Gaussian molecular volume overlap optimization algorithms (as used, for example, in OpenEye ROCS)

License: PAPER source release

PAPER is a program to calculate optimal molecular overlays, based on the Gaussian model of molecular shape (as used, for example, in OpenEye ROCS). It accelerates large screening experiments by evaluating multiple overlays in parallel on NVIDIA GPUs.


The full source code to PAPER, as described in the publication, is provided.

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