Comparative study of several algorithms for flexible ligand docking

  title={Comparative study of several algorithms for flexible ligand docking},
  author={Badry D. Bursulaya and Maxim Totrov and Ruben Abagyan and Charles L. Brooks},
  journal={Journal of computer-aided molecular design},
  volume={17 11},
We have performed a comparative assessment of several programs for flexible molecular docking: DOCK 4.0, FlexX 1.8, AutoDock 3.0, GOLD 1.2 and ICM 2.8. This was accomplished using two different studies: docking experiments on a data set of 37 protein-ligand complexes and screening a library containing 10,037 entries against 11 different proteins. The docking accuracy of the methods was judged based on the corresponding rank-one solutions. We have found that the fraction of molecules docked with… CONTINUE READING


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Protein–ligand Docking as an Energy Optimization Problem

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