Figure 4From: Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small moleculesComplementarity between in silico target prediction and PCM. The target prediction algorithm predicted 534 compounds of the GSK TCAMS dataset to interact with DHFR, representing 3.95% of the total number of compounds in this dataset. Out of these 534 compounds, the PCM model predicted 23 compounds to have a pIC50 value of 7 or greater. Therefore, the combination of both methods permits the assessment of compound polypharmacology and provides quantitative bioactivity predictions.Back to article page