An effective framework for predicting drug–drug interactions based on molecular substructures and knowledge graph neural network

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

David Weininger · Journal of Chemical Information and Computer Sciences · 1988 · 7.6K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

Targeted Branching for the Maximum Independent Set Problem Using Graph Neural Networks

DROPS (Schloss Dagstuhl – Leibniz Center for Informatics) · 2024 · 5.4K citations · Full text

Computing, Computer Science, Data Mining +14

Quantum-chemical insights from deep tensor neural networks

Kristof T. Schütt, Farhad Arbabzadah, Stefan Chmiela et al. · Nature Communications · 2017 · 1.5K citations · Full text

Natural Sciences, Bioinformatics, Chemistry +17

Modeling polypharmacy side effects with graph convolutional networks

Marinka Žitnik, Monica Agrawal, Jure Leskovec · Bioinformatics · 2018 · 1.4K citations · Full text

Life Sciences, Bioinformatics, Pharmacology +17

Data-Driven Prediction of Drug Effects and Interactions

Nicholas P. Tatonetti, Patrick P. Ye, Roxana Daneshjou et al. · Science Translational Medicine · 2012 · 929 citations

Pharmacy, Pharmacology, Clinical Pharmacology +16