Bobby Bodenheimer

Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors

This paper evaluates combining graph neural networks with expert descriptors for ligand-based virtual screening, finding that simpler GNNs with descriptors perform comparably to complex ones and that expert descriptors excel in scaffold-split scenarios.

Interpretable Chirality-Aware Graph Neural Network forQuantitative Structure Activity Relationship Modeling in Drug Discovery

The paper introduces a chirality-aware graph neural network for drug discovery that improves predictive performance and interpretability in quantitative structure activity relationship modeling.