Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI

no code implementations • 3 Jun 2023 • Hunter Sturm, Jonas Teufel, Kaitlin A. Isfeld, Pascal Friederich, Rebecca L. Davis

As the importance of high-throughput screening (HTS) continues to grow due to its value in early stage drug discovery and data generation for training machine learning models, there is a growing need for robust methods for pre-screening compounds to identify and prevent false-positive hits.

Drug Discovery