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Predict targets from compound - protein targets associations in ChEMBL33 using one of the following methods

Nearest neighbor search with:

ECfp4 Naive Bayes Machine Learning model produced on the fly with 2000 nearest neighbors from:


Best performing methods are shown in bold. Please refer to manuscript for more details. Shortname is shown for each method.

Recall and Precision statistics considering top 10 predictions in the original PPB2 (ChEMBL22)

Method Recall (%) Precision (%)
NN(ECfp4) 86 13
NN(Xfp) 81 12
NN(MQN) 76 11
NN(ECfp4) + NB(ECfp4) 76 41
NN(Xfp) + NB(ECfp4) 81 21
NN(MQN) + NB(ECfp4) 78 24
NB(ECfp4) 80 14
DNN(ECfp4) 82 21

How to cite

The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning. M. Awale and J.-L. Reymond, 2018, ChemRxiv, doi.org/10.26434/chemrxiv.6895646.v1