Methods for docking small molecules to macromolecules: a user's perspective. 1. The theory.

@article{Weill2014MethodsFD,
  title={Methods for docking small molecules to macromolecules: a user's perspective. 1. The theory.},
  author={Nathanael Weill and Eric Therrien and Val{\'e}rie Campagna-Slater and Nicolas Moitessier},
  journal={Current pharmaceutical design},
  year={2014},
  volume={20 20},
  pages={
          3338-59
        }
}
Over the last two decades, computationally docking potential protein ligands (e.g., enzyme inhibitors) has become one of the most widely used strategies in computer aided drug design. While these docking methods were developed, some effort focused on their user-friendliness up to a point where they can be used by non-experts with nearly no training, somewhat hiding the underlying theory. However, basic knowledge is still required to avoid pitfalls and misinterpretations of docking experiments… CONTINUE READING

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