To design drugs with desired effects, the task is to predict whether a given drug molecules would be activators or inactivators of a given protein. We directly incorporate the structure of both the active and inactive proteins into the learning task in addition to the drug molecule.
The dataset consists of 29 proteins from several families with both "active" and "inactive" state structures. For example, an open or closed ion… See the full description on the dataset page: https://huggingface.co/datasets/vector-institute/atom3d-lep.
