Document Type


Publication Date

Fall 10-2020


Predicting small molecule potency against a target receptor is critically important in the drug discovery process. By evaluating literature and associated GitHub repositories, we developed a deep learning model based on 3-D molecule and protein structure information to generate new small molecules and predict their binding affinity with protein receptors.

Supervisor: Hongzhou Zhang, PhD


  • Gillian Hughes

  • Eli Lilly, Research IDS

  • Supported by: Eli Lilly

Included in

Chemistry Commons



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