4.7. Molecular Libraries
ADMET Predictor allows you to convert structure files – such as SD and SMILES files – into local databases that can then be rapidly screened using a variety of different query types. This section describes the creation and utilization of these databases.
Note that starting with version 11, ADMET Predictor supports both 2D and 3D virtual screening methods. The contents of this section are exclusive to 2D screening; 3D screening is described in the 3D Conformer Databases and 3D Similarity Screening sections.
Contents of this section:
Searching a Library with various options.
Import/Export the library