Guanyu Wang, Nicolas Moitessier and Anthony K. Mittermaier
Chem. Commun., 2023,59, 10866-10882
Abstract
Iterative covalent drug design and discovery combining computational, synthetic, and biophysical chemistry.
Ruchira Basu and Steven Fletcher
RSC Chem. Biol., 2026,7, 376-399
Abstract
Covalent drugs can cause subtle changes in active sites resulting in reduced occlusion of existing pockets, and more profound shifts leading to cryptic pocket formations at protein surfaces. These remodelings may manifest ortho- or allosterically.
Lavleen K. Mader and Jeffrey W. Keillor
RSC Med. Chem., 2025,16, 2517-2531
Abstract
A newly derived implicit equation and a new modelling method, EPIC-CoRe, allow for complete kinetic evaluation of reversible covalent inhibitors from time-dependent IC50 data.
Roufen Chen, Yali Gao, Han Liu, He Li, Wenfa Chen and Junjie Ma
RSC Med. Chem., 2023,14, 9-21
Abstract
The representative SARS-CoV-2 3CLpro inhibitors reported since 2020 and their biological activities and binding models are reviewed, providing new insights into the design and development of more effective 3CLpro inhibitors against SARS-CoV-2.
Renee Gil and Christopher N. Rowley
Digital Discovery, 2024,3, 1776-1792
Abstract
GNN recognizes protein reactivity of covalent inhibitor futibatinib with 99.2% confidence score.