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Based on a recently solved structure (PDID: 6LU7), we developed a novel advanced deeQ-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 Researchers can use this compound as potential drugs against SARS-CoV-2
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New Potential Drug Candidates Against SARS-CoV-2 Using Generative Model
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