Daniel Reker

Machine Learning Guided Discovery of Microbiome Metabolites That Inhibit HDAC

Abstract Histone deacetylase (HDAC) is a family of key epigenetic regulator implicated in inflammation, metabolism, and cancer. Microbiome metabolites can modulate host histone acetylation, yet systematic identification of metabolites that target HDAC remains limited. Here we pre...

Physics-informed design of drug-excipient nanoparticles via free energy calculation and yoked deep learning

The discovery of self-assembling molecular systems is often constrained by the high computational cost of physics-based simulations and the limited generalizability of data-driven models trained on experimental datasets. This limits our ability to efficiently navigate massive des...