Cheminformatic Tools and Databases for Pharmacology
 
Rigid or Flexible Shape-based alignment of molecules with SENSAAS


Main features:
- Molecules are represented as colored point-based vdW surfaces

- Geometric and Color fitness scores are calculated

- SENSAAS possesses sub-matching properties (alignment of substructures or small fragments)


References:

  • Biyuzan H., Masrour M.-A., Grandmougin L., Payan F. and Douguet D., SENSAAS-Flex: a joint optimization approach for aligning 3D shapes and exploring the molecular conformation space, Bioinformatics, 2024, 40:3, btae105.

    doi: 10.1093/bioinformatics/btae105

  • Douguet D. and Payan F., SenSaaS: Shape-based Alignment by Registration of Colored Point-based Surfaces, Molecular Informatics, 2020, 8, 2000081.

    doi: 10.1002/minf.202000081


The source code and documentation are available at Download page.

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