https://www.uniprot.org/
https://www.rcsb.org/
https://www.ebi.ac.uk/chembl/
https://pubchem.ncbi.nlm.nih.gov/
https://www.cnipa.gov.cn/
https://www.epo.org/en
molecule generation
https://github.com/MolecularAI/REINVENT4
molecular dynamics simulations
https://github.com/pablo-arantes/making-it-rain
https://ambermd.org/AmberTools.php
https://openmm.org/
structural prediction
https://github.com/jwohlwend/boltz
protein-protein docking
https://docs.rosettacommons.org/docs/latest/Home
https://meilerlab.org/rosetta-workshop-2022/
retrosynthetic analysis
https://github.com/MolecularAI/aizynthfinder
screening data analysis
workflow
https://hub.knime.com/
workflow of de novo design
performance to predict activity
