Learning self-supervised molecular representations for drug-drug interaction prediction.

ABSTRACT: Drug-drug interactions (DDI) are a critical concern in healthcare due to their potential to cause adverse effects and compromise patient safety. Supervised machine learning models for DDI prediction need to be optimized to learn abstract, transferable features, and generalize to larger chemical spaces, primarily due to the scarcity of high-quality labeled DDI data. Inspired by recent advances in computer vision, we present SMR-DDI, a self-supervised framework that leverages contrastive learning to embed drugs into a scaffold-based feature space. Molecular scaffolds represent the core structural motifs that drive pharmacological activities, making them valuable for learning informative representations. Specifically, we pre-trained SMR-DDI on a large-scale unlabeled molecular dataset. We gen

SUBMITTER: Kpanou R 

PROVIDER: S-EPMC10829170 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature