Leveraging bounded datapoints to classify molecular potency improvements
Zachary Fralish, Paul Skaluba, Daniel Reker · RSC Medicinal Chemistry · 2024
datasets, both tree-based and neural network-based "DeltaClassifiers" show improvements over traditional regression approaches in correctly classifying molecular potency improvements. The Chemprop-based deep DeltaClassifier outperformed all here evaluated regression approaches for paired molecules with shared and with distinct scaffolds, highlighting the promise of this approach for molecular optimization and scaffold-hopping.