A Point-Matching Based Algorithm for 3D Surface Alignment of Drug-Sized Molecules

  title={A Point-Matching Based Algorithm for 3D Surface Alignment of Drug-Sized Molecules},
  author={Daniel Baum and Hans-Christian Hege},
Molecular shapes play an important role in molecular interactions, e.g., between a protein and a ligand. The ‘outer’ shape of a molecule can be approximated by its solvent excluded surface (SES). In this article we present a new approach to molecular surface alignment which is capable of identifying partial similarities. The approach utilizes an iterative point matching scheme which is applied to the points representing the SES. Our algorithm belongs to the multi-start methods. We first… CONTINUE READING
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