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Random Forest model to predict Blood-brain barrier passing of molecules (trained/tested on) the corresponding MoleculeNet dataset
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This project contains the scripts used to preprocess and accommodate biomedical datasets into the knowledge database behind the Bioteque repository.
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This project contains all source code to generate the signatures and other resources that the Checker produces.
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Code repository for the CTD-squared Pancancer Drug Activity DREAM Challenge.
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Generate Chemical Checker signatures from molecules SMILES.
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Infer the bioactivity of molecules using models trained on molecular 3D structures