Virtual screening methods
In silico screening methods for chemical libraries

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 (§