Accelerating a Geometric Approach to Molecular Docking with OpenACC
Emanuele Vitali, Davide Gadioli, Gianluca Palermo, Andrea R. Beccari, Cristina Silvano · 2018
In a drug discovery process, the Molecular Docking task aims at estimating the three-dimensional pose of a molecule when it interacts with the target protein. This task is usually used to perform a screening on a large library of molecules to find the most promising candidates. The output of this task is used to estimate the actual strength of atomic interactions. In this document we focus on an application that performs molecular docking using geometrical features of the molecule and of the protein, to quickly screen the target chemical library.