Not Nature but Molecular Systems Biology [2], apologies, in the context of reverse docking for antibiotics discovery:
"We confirm extensive promiscuity, but find that the average area under the receiver operating characteristic curve (auROC) is 0.48, indicating weak model performance."
Derek Lowe had a post about this earlier this month [1] (which includes important qualifications I failed to omit).
[1] "Benchmarking AlphaFold-enabled molecular docking predictions for antibiotic discovery", Molecular Systems Biology 2022 18:e11081 https://doi.org/10.15252/msb.202211081
This is already known. Structural models are usually not well suited for protein-ligand docking, where proper pocket modelling and accurate side chain positioning are key for the determination of true positive hits.
Comments
Not Nature but Molecular Systems Biology [2], apologies, in the context of reverse docking for antibiotics discovery:
"We confirm extensive promiscuity, but find that the average area under the receiver operating characteristic curve (auROC) is 0.48, indicating weak model performance."
Derek Lowe had a post about this earlier this month [1] (which includes important qualifications I failed to omit).
[1] "Benchmarking AlphaFold-enabled molecular docking predictions for antibiotic discovery", Molecular Systems Biology 2022 18:e11081 https://doi.org/10.15252/msb.202211081
[2] "Not AlphaFold's Fault", September 7 2022, https://www.science.org/content/blog-post/not-alphafold-s-fa...
This is already known. Structural models are usually not well suited for protein-ligand docking, where proper pocket modelling and accurate side chain positioning are key for the determination of true positive hits.