Adam R. Renslo

Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens

Abstract Accurate prediction of ligand-bound protein complexes and ranking them by affinity are central problems in drug discovery. While deep learning co-folding methods can help address these challenges, their evaluation has been hampered by the difficulties in assessing indepe...

Toward Tumor-Conditional Release of Histone Deacetylase Inhibitors from Nongenotoxic Drug Conjugates

Abstract Inhibition of histone deacetylase (HDAC) metalloenzymes with hydroxamic acid-based inhibitors is compromised by generally poor metalloenzyme selectivity and the potential for genotoxicity arising from isocyanate metabolites. Here, we applied our previously described plat...