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

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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.

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Last updated
Mar 26, 2017
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Imran Haque

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

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SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

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