Dear colleagues,
How would you interpret an enrichment factor of 5 that resulted from the evaluation of a molecular docking strategy?
Would it mean that within methodology you find 5 times more active compounds than randomly ? I am calculating it within the 1% fraction of the database.
I would really appreciate your help!
Huge hugs,
Stellamaris
To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders. In this way, the success of a docking screen is evaluated by its capacity to enrich the small number of known active compounds in the top ranks of a screen from among a much greater number of decoy molecules in the database. The area under the receiver operating characteristic (ROC) curve is widely used to evaluate its performance. The enrichment factor is the concentration of the annotated ligands among the top-scoring docking hits compared to their concentration throughout the entire database. see https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3383317/
https://www.researchgate.net/publication/7346918_On_Evaluating_Molecular-Docking_Methods_for_Pose_Prediction_and_Enrichment_Factors
Article On Evaluating Molecular-Docking Methods for Pose Prediction ...
Yes, I believe in this case you are observing 5 times more active compounds in the top 1% of your results than you would expect if you were to randomly sample/test the same number from that particular dataset.
You are right about definition. But five is certainly a very (too) modest enrichment. Given that in a regular diverse database there is about 1 (or less) actives per 1000 compounds, then you'd have to select at least 200 top ranking virtual hits for experimental testing to get one true active.
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