Energy-based Generative Models for Target-specific Drug Discovery

Authors: Junde Li, Collin Beaudoin, Swaroop Ghosh

Abstract: Drug targets are the main focus of drug discovery due to their key role in disease pathogenesis. Computational approaches are widely applied to drug development because of the increasing availability of biological molecular datasets. Popular generative approaches can create new drug molecules by learning the given molecule distributions. However, these approaches are mostly not for target-specific drug discovery. We developed an energy-based probabilistic model for computational target-specific drug discovery. Results show that our proposed TagMol can generate molecules with similar binding affinity scores as real molecules. GAT-based models showed faster and better learning relative to GCN baseline models.

Submitted to arXiv on 05 Dec. 2022

Explore the paper tree

Click on the tree nodes to be redirected to a given paper and access their summaries and virtual assistant

Also access our AI generated Summaries, or ask questions about this paper to our AI assistant.

Look for similar papers (in beta version)

By clicking on the button above, our algorithm will scan all papers in our database to find the closest based on the contents of the full papers and not just on metadata. Please note that it only works for papers that we have generated summaries for and you can rerun it from time to time to get a more accurate result while our database grows.