Evaluating 3D Molecular Generative Models: The Impact of GenBench3D on Ligand Conformation Quality
Evaluating specific properties of molecules from simple SMILE strings isn’t enough. Instead of simple chalkboard formulae, our aim should be to conjure up three-dimensional molecular structures that could fit snugly into tiny pockets within proteins. 3D deep molecular generative models stand out by enabling the generation of molecules based on 3D-dependent properties, such as binding…


















































