Fig. 3
From: QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
Examples of structurally dissimilar compounds, showing correlated rv-QAFFP 440 and similar pIC50 values. These examples illustrate that the similarity in bioactivity space is captured by the rv-QAFFP 440 even for structurally dissimilar compounds, underlining the importance of using multi-modal representations of chemical structures, beyond similarity in chemical descriptor space alone