Physical Sciences and Mathematics Commons^™

De Novo Molecular Design Using 3d Molecular Structure Information, Gillian Hughes

Annual Student Research Poster Session

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