Docking was performed using AutoDock-GPU, an OpenCL implementation of AutoDock4. The search procedure utilizes three types of ligand motion: translation, rotation (of the entire ligand as a rigid body) and rotation of atoms affected by each rotatable bond. The search algorithm is a genetic algorithm (GA) hybridized with ADADELTA , a gradient-based optimizer. In every GA generation, all individuals (i.e. poses) are subjected to 500 ADADELTA iterations. The number of GA runs was 100, and each GA performed 10 million score evaluations, totaling 10 9 score evaluations per docking.