Predicting Off-Target Liabilities for a PROTAC Molecule
MegaPredict BindingDB, a GraphSage model trained on 475 human kinases, and models for several immunology targets were used to assess a client-provided PROTAC structure.
Challenge
The client provided the structure of a PROTAC molecule for off-target assessment.
What We Did
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1
Queried MegaPredict BindingDB
Queried the similarity of the client molecule to molecules in MegaPredict BindingDB and assessed the top-scoring targets.
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2
Assessed kinase hits
Because several top-scoring hits were kinases, applied a GraphSage kinase model trained on 475 human kinases to score the client molecule.
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3
Developed models for immunology targets
Built additional models for several immunology targets and used them to score the molecule.