Novel Potential Inhibitors Against SARS-CoV-2 Using Artificial Intelligence

Based on a recently solved structure (PDB ID: 6LU7), we developed a novel advanced deep Q-learning network with the fragment-based drug design (ADQN-FBDD) along with variational autoencoder with KL annealing and circular annealing for generating potential lead compounds targeting SARS-CoV-2 3CLpro . Structure-based optimization policy (SBOP) is used in reinforcement learning. The reason for using variational autoencoders is that it does not deviate much from actual inhibitors, but since VAE suffers from KL diminishing we have used KL annealing and circular annealing to address this issue.