Property prediction · Cheminformatics

DLKcat

(Work in Progress)

Predict an enzyme turnover number from its sequence and a substrate structure.

Runs the deep-learning half of the DLKcat toolbox, which pairs a graph neural network over the substrate with a convolutional network over the enzyme sequence to predict kcat. It is trained on wild-type and mutant enzymes across many organisms, and is meant for parameterising models rather than for ranking closely related variants.

Documentation ↗ Paper ↗ Source code ↗ License ↗

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Job name

Enzyme sequence

Substrate SMILES The substrate as a SMILES string; DLKcat builds its molecular graph from this.

Substrate name Carried through to the output for readability; it does not affect the prediction.

Additional pairs (optional) More substrate/enzyme pairs to score in the same run, one per line, as name;SMILES;sequence.

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