Kyunghwan Yeo

LEN-Seek: Fast and scalable ligand binding-site similarity search in the latent space of an SE(3)-invariant graph VAE

Motivation Ligand binding-site similarity search is a crucial step in drug discovery that reduces the conformational search space for docking and other downstream tasks by comparing a target protein against experimentally identified binding sites. Existing methods rely on either direct structural alignment or lossy com...