Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI.
Hunter SturmJonas TeufelKaitlin A. IsfeldPascal FriederichRebecca L. DavisPublished in: CoRR (2023)
Keyphrases
- drug discovery
- virtual screening
- artificial intelligence
- pharmaceutical industry
- data mining
- chemical compounds
- drug design
- expert systems
- quantitative structure activity
- early stage
- scientific data
- machine learning
- discovery process
- systems biology
- biological systems
- knowledge discovery
- similarity search
- social networks