Placing compounds with Wictor class could be a significant speed improvement. After chatting with Matteo today, minimizing with PyRosetta might be unneccessary. The elaborated compounds are similar to the fragments. The template used for placement is the conformation of the protein in an already bound state when using a fragment bound structure. Residues should then not significantly change location.
I will have to do tests to determine this speed + interaction improvement.
Placing compounds with Wictor class could be a significant speed improvement. After chatting with Matteo today, minimizing with PyRosetta might be unneccessary. The elaborated compounds are similar to the fragments. The template used for placement is the conformation of the protein in an already bound state when using a fragment bound structure. Residues should then not significantly change location.
I will have to do tests to determine this speed + interaction improvement.