Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility

@article{Kairys2002EnhancedDW,
  title={Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility},
  author={Visvaldas Kairys and Michael K. Gilson},
  journal={Journal of computational chemistry},
  year={2002},
  volume={23 16},
  pages={
          1656-70
        }
}
The ligand-protein docking algorithm based on the Mining Minima method has been substantially enhanced. First, the basic algorithm is accelerated by: (1) adaptively determining the extent of each energy well to help avoid previously discovered energy minima; (2) biasing the search away from ligand positions at the surface of the receptor to prevent the ligand from staying at the surface when large sampling regions are used; (3) quickly testing multiple different ligand positions and… CONTINUE READING
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