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PAPER Accelerates Parallel Evaluations of ROCS
Project Overview
Description: 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.

Available Downloads and Their Potential Uses: The full source code to PAPER, as described in the publication, is provided.

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

Audience: Computational chemists and biologists interested in molecular shape overlay, e.g for virtual screening or docking.

Long Term Goals and Related Uses: 1) Provide researchers a fast, free molecular overlay optimizer.

2) Provide researchers and developers a platform on which to extend our GPU implementation of Gaussian overlay optimization.

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