Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Zou, JJ; Li, ZP; Liu, S; Peng, CW; Fang, D; Wan, X; Lin, ZX; Lee, TS; Raleigh, DP; Yang, MJ; Simmerling, C

Zou, JJ; Yang, MJ (corresponding author), XtalPi Inc, Shenzhen Jingtai Technol Co Ltd, Shenzhen 518045, Peoples R China.; Zou, JJ; Raleigh, DP; Simmerling, C (corresponding author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.; Zou, JJ; Raleigh, DP; Simmerling, C (corresponding author), SUNY Stony Brook, Laufer Ctr Phys & Quantitat Biol, Stony Brook, NY 11794 USA.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (6): 3710