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cs.LG2025
Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design
Yi He, Ailun Wang, Zhi Wang +3
Recent breakthroughs in generative models have shown great promise for drug discovery, yet Structure-Based Drug Design (SBDD) faces two critical challenges: the scarcity of high-qu…
cs.LG2024
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
Tianze Zheng, Ailun Wang, Xu Han +9
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanic…