Axeleratio

Evaluating molecular, compositional and architectural similarities
Molecular similarity is a powerful concept widely applied in chemical property estimation and drug discovery. With CurlySMILES we have an interface that, in addition to small-molecule studies, allows automatic, task-oriented similarity measurement for a broad range of complex structures & materials. Systems of interest in nanoscience and material discovery are, for instance:

• Molecular Similarity: small molecules; homopolymers; macrocycles.
• Compositional Similarity: metal-ligand systems; solids by crystal form, impurity, or defect; composites and hybrid materials.
• Architectural Similarity: functionalized surface materials; thin films; nanoparticles (quantum dots) specified by shape, coating and bridging.

The rich annotation format of the CurlySMILES language allows us to capture, compare and model diverse sets of nanoarchitectures.