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

Dominique Douguet (1, 2) , Frédéric Payan (3, 2)

1 IPMC - Institut de pharmacologie moléculaire et cellulaire
2 COMUE UCA - COMUE Université Côte d'Azur (2015-2019)
3 Laboratoire d'Informatique, Signaux, et Systèmes de Sophia-Antipolis (I3S) / Projet MEDIACODING

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

Mots clés: Open3D library; point clouds; surfaces; shape; alignment; substructure; bioisosteres; 3D pharmacophore; Molecular similarity

Domaines: Chemo-informatique; Traitement du signal et de l'image [eess.SP]; Traitement du signal et de l'image [eess.SP]

Dominique Douguet, Frédéric Payan. SENSAAS (SENsitive Surface As A Shape): utilizing open-source algorithms for 3D point cloud alignment of molecules. 2019. ⟨hal-02263097⟩