The objective function that is used for the minimization of the protein-compound interactions is computed using the RMC scoring function with a 15 Å cutoff as follows: for each possible pair of atom types present in the protein-ligand complex, the RMC function is sampled at discrete 0.1 Å intervals and is smoothed using B-spline interpolation. Potential energy values and their first derivatives are calculated at 0.01 Å intervals over the [0, 15] Å interval for the smoothed function. The objective function is implemented as a custom knowledge-based force object in OpenMM which is used as a library from the CANDOCK source code.