AI3SD Video: Using icospherical input data in machine learning on the protein-binding problem

Determining the binding coefficients of ligands to proteins is an essential step in targeted drug development. The 3-dimensional structure of both the protein binding pocket and the ligand is crucial in solving this problem. I will present ICOSPHERER (Icospherical Chemical Objects Surpassing Traditional A.I. Restrictions Through Replacing Existing Representations) a new methodology and software and demonstrate it’s use on the protein binding problem.