ReactionViewer Datasets

Computer-readable generic reaction schemes are a fundamental technique in the in silico drug design process. Due to their complexity and the richness of features represented in a single line, they can be challenging to work with even for experienced users. To generate a visualization of generic reaction patterns written as Reaction SMILES, Reaction SMARTS or in the SMIRKS language, we developed a novel method, called ReactionViewer. The ReactionViewer is integrated at our web frontend https://smarts.plus.

In the following we provide the visualization of two datasets of reaction schemes for organic synthesis from recent publications. The first dataset comes from an open-source retrosynthetic planning software called AiZynthFinder (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00472-1).
The tool is available with a set of reaction schemes used for the neural network policy training, among others. The reaction dataset is based on the publicly available US patent office data. The 46696 reaction schemes are written in a retrosynthetic manner.
The second data set is extracted from Hartenfeller et al. (https://pubs.acs.org/doi/10.1021/ci200379p), who provided a set of robust organic reaction schemes available for in silico molecule design. The 58 reaction schemes are written in a forward synthetic manner.

We provide a complete visualization of all given reaction schemes for both datasets.

https://amd.zbh.uni-hamburg.de/download/amd/AiZynthFinder_Dataset_Visualization.pdf

Hartenfeller_Dataset_Visualization.pdf

References:

Schomburg, K., Ehrlich, H.C., Stierand, K. and Rarey, M., (2010). From structure diagrams to visual chemical patterns. Journal of chemical information and modeling, 50(9), pp.1529-1535.

Dolfus, U., Briem. H. and Rarey, M., (2022), Visualizing Generic Reaction Patterns, Submitted for publication.