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arXiv · 1908.11267

SENSAAS (SENsitive Surface As A Shape): utilizing open-source algorithms for 3D point cloud alignment of molecules

Dominique Douguet·Frédéric Payan
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Abstract

Open-source 3D data processing libraries originally developed for computer vision and pattern recognition are used to align and compare molecular shapes and sub-shapes. Here, a shape is represented by a set of points distributed on the van der Waals surface of molecules. Each point is colored by its closest atom, which itself belongs to a user defined class. The strength of this representation is that it allows for comparisons of point clouds of different kind of chemical entities: small molecules, peptides, proteins or cavities (the negative image of the

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Dominique Douguet, Frédéric Payan. 2019-08-19. SENSAAS (SENsitive Surface As A Shape): utilizing open-source algorithms for 3D point cloud alignment of molecules. https://arxiv.org/abs/1908.11267

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