RXN for Chemistry Credits
The development of the AI models used the:
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Pistachio itemsbase by NEXTMOVE Software, for training the AI model and for the challenge
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Set of textbook reactions by Nam & Kim, for training the AI model and for the challenge
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Rhea, an expert-curated knowledgebase of chemical and transport reactions of biological interest - and the standard for enzyme and transporter annotation in UniProtKB.
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BRENDA, an information system representing one of the most comprehensive enzyme repositories.
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PathBank, an interactive, visual database containing more than 100 000 machine-readable pathways found in model organisms such as humans, mice, E. coli, yeast, and Arabidopsis thaliana.
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MetaNetX, an online platform for accessing, analyzing and manipulating genome-scale metabolic networks (GSM) as well as biochemical pathways.
The IBM RXN for chemistry platform uses the:
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Ketcher drawer, as tool for drawing 2D structures
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eMolecules, as golden reference for commercially available materials in retrosynthetic tasks