2 papers
physics.chem-ph2025
Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain Calculations
Ewan R. S. Wallace, Nathan C. Frey, Joshua A. Rackers
Ligand strain energy, the energy difference between the bound and unbound conformations of a ligand, is an important component of structure-based small molecule drug design. A larg…
cs.LG2025
Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction
Karina Zadorozhny, Kangway V. Chuang, Bharath Sathappan +3
Accurate prediction of molecular activities is crucial for efficient drug discovery, yet remains challenging due to limited and noisy datasets. We introduce Similarity-Quantized Re…