The identification of molecular surfaces’ feature regions based on spherical mapping

Meiling Zhang; Jingqiao Zhang

doi:10.1117/12.2266967

8 February 2017 The identification of molecular surfaces’ feature regions based on spherical mapping

Meiling Zhang, Jingqiao Zhang

Proceedings Volume 10225, Eighth International Conference on Graphic and Image Processing (ICGIP 2016); 102250L (2017) https://doi.org/10.1117/12.2266967
Event: Eighth International Conference on Graphic and Image Processing, 2016, Tokyo, Japan

Abstract

As possible active sites, the concave and convex feature regions of the molecule are the locations where the molecular docking will happen more possibly. Then how to search for those regions is valuable to study. In this paper, a new method is proposed for identifying concave and convex regions. Based on the established spherical mapping between molecular surfaces and its bounding-sphere surfaces, the concave and convex vertices of local areas can be determined according to the expansion distance defined by the spherical mapping. Then through mesh growing, a feature region can be firmed by a concave point or a convex point, also called center point, and its neighboring faces, whose normal vector has an angle in a specified range with the center point. After that, areas and volumes of feature regions are calculated. The experimental results indicate that the method can well identify the concave and convex characteristics of the molecule.

Citation Download Citation

Meiling Zhang and Jingqiao Zhang "The identification of molecular surfaces’ feature regions based on spherical mapping", Proc. SPIE 10225, Eighth International Conference on Graphic and Image Processing (ICGIP 2016), 102250L (8 February 2017); https://doi.org/10.1117/12.2266967

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