Numerical Errors and Chaotic Behavior in Docking Simulations

  title={Numerical Errors and Chaotic Behavior in Docking Simulations},
  author={Miklos Feher and Christopher I. Williams},
  journal={Journal of chemical information and modeling},
  volume={52 3},
This work examines the sensitivity of docking programs to tiny changes in ligand input files. The results show that nearly identical ligand input structures can produce dramatically different top-scoring docked poses. Even changing the atom order in a ligand input file can produce significantly different poses and scores. In well-behaved cases the docking… CONTINUE READING