FRODRUG: A Virtual Screening GPU Accelerated Approach for Drug Discovery

The procedure for screening large databases of small chemical compounds to select likely drug candidates by computational means is very time demanding. Here, we present and evaluate a new method for virtual screening (VS) that combines the efficiency of spherical harmonic approximations to accelerate the rotational part of a docking search with multicore and GPU parallelism. To validate these novel parallel algorithms, we used standard benchmark cases. The obtained results are comparable to those generated via state-of-the-art VS docking approximations, but with a considerable gain in efficiency. GPU implementation speedups of more than 30-fold with respect to a single core CPU were achieved, reducing the docking time for a single ligand to only 50 milliseconds. The achieved efficiency and the accuracy on standard blind benchmarks demonstrate the applicability and robustness of this approach.