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Remove or update targets Jnk1, bace_p2, galectin, and thrombin.

Open dfhahn opened this issue 2 years ago • 4 comments

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.

dfhahn avatar Apr 13 '22 15:04 dfhahn

Jnk1 has two alternative structures that may be suitable from Table 1: image

jchodera avatar Apr 19 '22 17:04 jchodera

This is the link to the alternate structure with PDB 3ELJ mentioned in the paper.

ijpulidos avatar Apr 19 '22 17:04 ijpulidos

To clarify, we may be able to keep Jnk1 as a target, but will use a different structure. Thanks @jchodera!

dotsdl avatar Apr 26 '22 16:04 dotsdl

Addressing this in #52.

dotsdl avatar May 24 '22 16:05 dotsdl