GradientBoostingRegressor
RDkit, sklearn
learning rate 0.1
n estimators 300
subsample 0.5
We used RDkit package to convert SMILES strings into vectors of fingerprints + chemical descriptors.
From ChemBL database we fetched 2873 ligands most similar by cosine distance to the proposed targets. This
set was used to train GradientBoostingRegressor provided with sklearn package.
No
Yes