Instead of identifying the best solutions, you focus on a worst-case scenario and reach a misleading conclusion.
Rational systematic choices and buckling results allowed identifying the "best" solutions, taking advantage of the shape grammar contribution combined with finite strip method buckling analysis.
The methodology proposed can be an effective tool for planners in Europe to simulate new residential areas and evaluate their energy potentials for tracking changes and identifying the best solutions.
In identifying the best solutions process (P8), the best docking pose was selected according to the docking score.
However, other calculations, such as voxelization and identifying the best solutions, still accounted for considerable proportions of the total time.
We implemented the following processes on a GPU: forward FFT of a receptor (P3), ligand rotation and voxelization (P4), forward FFT of a ligand (P5), convolution (P6), inverse FFT (P7), and identifying the best solutions (P8).
The FFT-based docking calculation comprises the following processes: initialization (P1), receptor voxelization (P2), forward FFT of a receptor (P3), ligand voxelization (P4), forward FFT of a ligand (P5), convolution (P6), inverse FFT (P7), identifying the best solutions (P8), and post processes (P9), as shown in Figure 1.
This numerical analysis efficiently and automatically identified the best solution found by others.
Such problems are complex and require a rigorous and systematic approach to identify the best solution.
