LatentTarget

Environment

One can easily install all required packages via

pip install requirements.txt

However, a setup script is also provided at setup_env.sh, which requires a conda installation and base activation of your environment.

Data Setup

Provided that your environment setup has been finished, another script called prepare_data.sh take you from downloading the data to a training-ready configuration

Train the Models

python train_model.py

Ligand and Protein VAEs

Latent Diffusion

Note that by default, the latent diffusion model is trained conditioned on protein binding sites within CrossDocked2020, as

Pretrained models

Pretrained models can be found within the supplementary files section of the submission.

Evaluate the Models