Use of Experimental Design To Optimize Docking Performance: The Case of LiGenDock, the Docking Module of Ligen, a New De Novo Design Program

@article{Beato2013UseOE,
  title={Use of Experimental Design To Optimize Docking Performance: The Case of LiGenDock, the Docking Module of Ligen, a New De Novo Design Program},
  author={Claudia Beato and Andrea Beccari and Carlo Cavazzoni and Simone Lorenzi and Gabriele Costantino},
  journal={Journal of chemical information and modeling},
  year={2013},
  volume={53 6},
  pages={
          1503-17
        }
}
On route toward a novel de novo design program, called LiGen, we developed a docking program, LiGenDock, based on pharmacophore models of binding sites, including a non-enumerative docking algorithm. In this paper, we present the functionalities of LiGenDock and its accompanying module LiGenPocket, aimed at the binding site analysis and structure-based pharmacophore definition. We also report the optimization procedure we have carried out to improve the cognate docking and virtual screening… CONTINUE READING
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