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Novel Potential Inhibitors Against SARS.docx (1).pdf (503.56 kB)

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

preprint
revised on 01.09.2020 and posted on 02.09.2020 by Madhusudan Verma
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.

History

Email Address of Submitting Author

vermamadhusudan2019@gmail.com

Institution

Pucho Life Sciences Inc.

Country

India

ORCID For Submitting Author

0000-0001-8031-5149

Declaration of Conflict of Interest

no conflict of interest

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