GPU Accelerated Molecular Docking Simulation with Genetic Algorithms

Receptor-Ligand Molecular Docking is a very computationally expensive process used to predict possible drug candidates for many diseases. A faster docking technique would help life scientists to discover better therapeutics with less effort and time. The requirement of long execution times may mean using a less accurate evaluation of drug candidates potentially increasing the number of false-positive solutions, which require expensive chemical and biological procedures to be discarded. Thus the development of fast and accurate enough docking algorithms greatly reduces wasted drug development resources, helping life scientists discover better therapeutics with less effort and time.