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
Hughes, Gillian, "De Novo Molecular Design Using 3D Molecular Structure Information" (2020). Science Research Fellows Posters. 39.