2. Virtual screening methods

Numerous virtual screening methods are available, grouped into two main categories depending on whether the comparison involves only the structure of ligands and/or also the structure of target proteins. Each method is tailored to a specific chemical library size, using different molecular descriptors and specific comparison metrics (table 5 ).

Depending on the context, these different methods can be used in series or in parallel in automated workflows (figure 6 ).

Virtual screening has three phases:

• the chemical library preparation phase (§