Quantitive structure activity relationship modeling is an important and challenging task in drug discovery. Despite recent advancements in leveraging graph neural network in this task, many of those work are unable to capture important information for molecules. Hence a novel graph neural network framework is proposed for the prediction of pharmacological activity in this paper. Features of the new method include SE(3)-/conformation invariance, chirality-awareness, and interpretability. The new framework replaces the classical message passing of attributes with the propagation of similarity scores between atom neighborhoods and a set of kernels. A comprehensive experiment that include well-curated datasets and evaluation metrics aligned with the real-world applications is conducted. This demonstrates the practical value of this new method. 


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

AISI: Health

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AAAI 2023

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines.

Bobby Bodenheimer

1

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

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