An edited version, to make everything more comprehensible.
Target molecule, usually a protein .
Configuration determined by x-ray diffraction, cyro-em and/or protein
Large databases exist for the known molecules.
Ligand, possibly a protein too.
Very large databases exist for the known molecules.
Using known drugs we're also able to use other information, like the toxicity
Docking, where we determine how well the drug binds to the target protein.
The energy released during docking is one measure of goodness of fit,
nowadays also determined through software .
The docking evaluation might be repeated numerous times, the structure of
the drug being tweaked every so often. Also different drugs are likely to be
Vaccines utilizing mRNA also require information from this methodology,
especially the sequence of events involved in protein folding.