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New PROTACs dataset

Open kexinhuang12345 opened this issue 3 years ago • 4 comments

Describe the problem PROTACs are a class of therapeutics that flag target proteins to a cell's waste disposal system, instead of the traditional binding to targets. It has been very promising due to its ability to tackle undruggable targets. However, problems still exist, such as designing the PROTACs, measure the degradability, understand the mechanism. A recent paper https://www.biorxiv.org/content/10.1101/2021.09.27.462040v1 has a nice dataset that predicts degradability given a proten PDB. The dataset is linked here: http://mapd.cistrome.org/

Describe the solution you'd like

from tdc.single_pred import PROTACs_Degrade
data = PROTACs_Degrade(name = 'MAPD',  path = './data')

Additional context N/A

kexinhuang12345 avatar Sep 30 '21 16:09 kexinhuang12345

this seems relevant: https://protacpedia.weizmann.ac.il/ptcb/download

kexinhuang12345 avatar Feb 10 '22 19:02 kexinhuang12345

@marinkaz any thoughts on this task as well? my understanding is rational design of protein degraders is an exciting frontier task. https://www.sciencedirect.com/science/article/pii/S2211383524001357 https://www.nature.com/articles/s42256-022-00527-y

amva13 avatar Apr 23 '24 13:04 amva13

@kexinhuang12345 will help contribute it.

amva13 avatar Apr 23 '24 15:04 amva13

This for the linker design task @amva13 @marinkaz

amva13 avatar May 11 '24 23:05 amva13