Team Members: Eli Laird, Ayesh Madushanka
Artificial Intelligence (AI) has become a powerful tool for enhancing productivity across various fields. However, its adoption in computer-aided drug design (CADD) has only recently gained momentum.
Our research focuses on leveraging AI to improve the virtual screening process in drug discovery. We introduce SmartCADD, an open-source virtual screening platform that integrates deep learning, CADD, and quantum mechanics to create streamlined workflows. Within the SmartCADD framework, we develop innovative graph neural network architectures for predicting quantum molecular features and generating novel ligands using graph-based world models.