Voronoi Binding Site Models : Calculation of Binding Modes and Influence of Drug Binding Data Accuracy

@inproceedings{Boulu2004VoronoiBS,
  title={Voronoi Binding Site Models : Calculation of Binding Modes and Influence of Drug Binding Data Accuracy},
  author={Laurent G. Boulu and Gordon M. Crippen},
  year={2004}
}
A new and accurate method for calculating the geometrically allowed modes of binding of a ligand molecule to a Voronoi site model is reported. It is shown that the feasibility of the binding of a group of atoms to a Voronoi site reduces to a simple set of linear and quadratic inequalities and quadratic equalities which can be solved by minimization of a… CONTINUE READING