QUESTIONS

Are the global optimization algorithms TRUST ans SAS suitable for docking reliably a database of typical small molecules in a reasonable amount of time? If so, how do they compare with methods such as RW and MMCSA?

• TRUST: Terminal Repeller Unconstrained Subenergy Tunneling
• SAS: Stochastic Approximation with Smoothing
• RW: Random Walk
• MMCSA: Metropolis Monte Carlo Simulated Annealing

Is linear interpolation suitable for grid-based energy evaluations? If not, is there a decent alternative?