Fig. 3: Effect of target-specific score and molecular dynamics on candidate scoring. | Nature Communications

Fig. 3: Effect of target-specific score and molecular dynamics on candidate scoring.

From: Simulations and active learning enable efficient identification of an experimentally-validated broad coronavirus inhibitor

Fig. 3: Effect of target-specific score and molecular dynamics on candidate scoring.The alternative text for this image may have been generated using AI.

a Examples of docking poses of known inhibitors misclassified by docking score with respective static h-score and normalized docking score. Scores are color coded as green for good, blue for intermediate and orange for bad. b, c Examples of docking poses of known inhibitors for good (MD-generated) vs bad (homology model) receptor structure with respective static and dynamic h-scores.

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