protein-ligand-benchmark
protein-ligand-benchmark copied to clipboard
Remove or update targets Jnk1, bace_p2, galectin, and thrombin.
These sets do not meet to the requirements of the Best Practices manuscript (https://arxiv.org/abs/2105.06222, esp. Table 1). Jnk1: low quality Xray bace_p2: few data points, low dynamic range galectin: few data points, low dynamic range thrombin: few data points, low dynamic range
Either update the datasets (add new ligands and higher quality structure) or remove or move to deprecated.
Jnk1 has two alternative structures that may be suitable from Table 1:
This is the link to the alternate structure with PDB 3ELJ mentioned in the paper.
To clarify, we may be able to keep Jnk1 as a target, but will use a different structure. Thanks @jchodera!
Addressing this in #52.