AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors. - Pieter H. Bos; Evelyne M. Houang; Fabio Ranalli; Abba E. Leffler; Nicholas A. Boyles; Volker A. Eyrich; Yuval Luria; Dana Katz; Haifeng Tang; Robert Abel; Sathesh Bhat (J. Chem. Inf. Model., 2022)

How does a small molecule bind at a cryptic binding site? - Yibing Shan; Venkatesh P. Mysore; Abba E. Leffler; Eric T. Kim; Shiori Sagawa; David E. Shaw (PLoS Comput. Biol., 2022)