Table 3 Examples of pharmaceutical modeling and artificial intelligence-guided drug discovery tools

Alphafold

Target modeling

https://deepmind.com/blog/article/AlphaFold-Using-AI-for-scientific-discovery

AutoDock

Protein ligand-binding modeling

http://autodock.scripps.edu/

DeepTox

Predictive toxicology

https://deeptox.co

Discovery Studio

Pharmacophore modeling, target identification, lead optimization

https://www.3dsbiovia.com/products/collaborative-science/biovia-discovery-studio/

Glide

Combinatorial chemistry and docking studies

https://www.schrodinger.com/glide

PPB2

Predictive pharmacology

http://ppb2.gdb.tools/

PotentialNet

Protein-ligand binding and molecular properties modeling

https://pubs.acs.org/doi/full/10.1021/acscentsci.8b00507

Python

Pharmaceutical modeling

https://www.python.org/