The genome of V. dahliae encodes an abundance of carbohydrate-active enzymes (CAZys) with diverse predicted activities [ 19], including roles in fungal cell wall remodeling and plant cell wall degradation.
On the contrary, when both components are active, validating synergy requires comparing experimental and predicted activities of A+B under the hypothesis of additive effects.
The test set prediction suggests a good correlation between the experimental and predicted activities for both Hypo1_A (correlation coefficient r = 0.86) and Hypo1_B (correlation coefficient r = 0.81) indicates the good prediction ability of both models.
These compounds may be tested vs. predicted activities.
In each table, the predicted activities of an input molecule are sorted in ascending order.
It was shown that predicted activities against different targets are often uncorrelated or even anti-correlated.
Based on this study a set of new molecules with high predicted activities were designed.
Finally, a set of novel derivatives with predicted activities were designed.
Finally, ten derivatives as potential candidates of PI3K/mTOR inhibitors with good predicted activities were designed.
708,960 compounds that showed best predicted activities were chosen for further studies.
The correlation coefficient of 0.8856 was observed between experimental and predicted activities of test set.
