4.4.4. Pairs for Similarity Searching

4.4.4. Pairs for Similarity Searching

Since pairs are based on the identification of structurally similar compounds, it can be used as an alternative form of similarity screening. In fact, ADMET Predictor's similarity screening feature, activated using the menu item CHEMISTRY>>Find Similar Compounds, is based on the generation of molecular pairs. This approach offers several advantages over traditional fingerprint approaches, including the ability to align similar compounds by shared substructure and highlight their structural differences. For more information, please see the section on similarity screening.