A current target is the molecule shown below. This is a combined structure of two de-novo generative compounds from Kostya but which can be readily made from starting materials currently in the lab. If successful then we can target the less accessible building blocks for the original GLIDE compounds
The calculated binding-free energies are:
GLIDE: ? @k
AutoDock Vina: - 6.2 kcal/mol
A current target is the molecule shown below. This is a combined structure of two de-novo generative compounds from Kostya but which can be readily made from starting materials currently in the lab. If successful then we can target the less accessible building blocks for the original GLIDE compounds The calculated binding-free energies are: GLIDE: ? @k AutoDock Vina: - 6.2 kcal/mol