Determination of clefts in receptor structures.

The automatic determination of atoms which comprise a cleft in a receptor is of great importance in computer-aided drug design. X-ray studies of ligand/receptor pairs show that the ligand is often located in a cleft so that this structural feature will indicate a putative binding site. This information can be used in the design of new drugs by database searching and by automatic structure generation. The methods presented in this paper will find the complete accessible surface in a slice through a receptor and also all the clefts and dimples in this surface, using the properties of the Voronoi tessellation of the receptor. Clefts and binding sites can now be determined quickly and without observer bias.