De Novo Molecular Design Using 3D Molecular Structure Information

Authors

Gillian Hughes, DePauw University

Files

Document Type

Poster

Publication Date

Fall 10-2020

Abstract

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

Funding and Acknowledgements

• Gillian Hughes

• Eli Lilly, Research IDS

• Supported by: Eli Lilly

Recommended Citation

Hughes, Gillian, "De Novo Molecular Design Using 3D Molecular Structure Information" (2020). Annual Student Research Poster Session. 39.
https://scholarship.depauw.edu/srfposters/39