David E. Shaw

TL;DR: This work derives bounds for quantities in terms of the thermodynamic distance between the intermediates in two cases where the choice of intermediate states is particularly important: minimizing statistical error in free-energy difference calculations and maximizing average acceptance probabilities in replica-exchange simulations.

TL;DR: The first crystal structure of a Tec kinase family member in the pharmacologically important DFG‐out conformation and bound to a type II kinase inhibitor is described, providing insights into the structural flexibility of BTK, the molecular basis of its regulation, and the structure‐based design of specific inhibitors.

TL;DR: Evaluation of a new inhibitor scaffold, 3-amido-5-cyclopropylpyrrolopyrazines, to a potent example with reasonable kinome selectivity, including selectivity for JAK3 versus JAK1, and good biopharmaceutical properties confirmed functional selectivity.

TL;DR: The novel protein–ligand interactions and protein conformational changes revealed in these structures guide the rational design and structure‐based optimization of second‐generation spleen tyrosine kinase inhibitors.

TL;DR: Preclinical evaluation of two potential biomarkers for the activity of tetrathiomolybdate: SOD activity measurements in blood cells in mice and levels of endothelial progenitor cells (EPCs) in bonnet macaques treated with ATN-224.