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Figure 4 | Journal of Cheminformatics

Figure 4

From: Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules

Figure 4

Complementarity 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.

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