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jacquesboitreaud / OptiMol

Optimization of binding affinities in chemical space for drug discovery
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Train a model with another target #1

Open ryan-224 opened 4 years ago

ryan-224 commented 4 years ago

Hi,

Thanks for sharing your work. I would like to try training a model with the target other than drd3 and examine the results. Let's say gsk3.

What I need to do is downloading the mose dataset, changing the targets list in the train file, is there any extra stuff I need to prepare before proceeding to model training and enerating samples?

Thanks a lot! Ryan

jacquesboitreaud commented 3 years ago

Hi Ryan,

Sorry for the late answer, We updated the readme for the generation in the subdirectory cbas/ , you should find clear steps towards generating samples that optimize the Vina docking score for GSK3. You actually do not have to retrain the VAE as we provide a default trained model. As explained in the readme in cbas/ , you have to manually set the path to your VINA install in the code, and change the PDB file of the target.

Hope it helps,

Jacques