Segmentation of molecular surfaces based on their convex hull

Docking of two or more proteins to protein complexes is based on the complementarity of shape and chemical attributes of the involved molecular surfaces. A geometry-based segmentation technique is proposed, generating characteristically shaped regions of molecular surfaces, used to predict possible docking sites of proteins. Thus, an unrestricted search in 6D configuration space is avoided. The segmentation algorithm is based on the convex hull of the molecular surface. Its implementation has been shown to produce stable segmentations of the 3D surfaces, well approximating the true contact sides of the involved proteins. Making as few as possible assumptions on the underlying surfaces this technique might be useful to other applications as well