Pocket2Drug: An Encoder-Decoder Deep Neural Network for the Target-Based Drug Design

• Main Authors: Wentao Shi (Author), Manali Singha (Author), Gopal Srivastava (Author), Limeng Pu (Author), J. Ramanujam (Author), Michal Brylinski (Author)
• Format: Book
• Published: Frontiers Media S.A., 2022-03-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

Computational modeling is an essential component of modern drug discovery. One of its most important applications is to select promising drug candidates for pharmacologically relevant target proteins. Because of continuing advances in structural biology, putative binding sites for small organic mole...