PharmScreen field-based alignment outperforms traditional solutions

PharmScreen field-based alignment outperforms traditional solutions by taking into account relevant ligand characteristics related with ligand-receptor interaction.PharmScreen superior alignment allows finding better leads in a drug discovery project.

In this figure, we can see how two cdk2 inhibitors are aligned by PharmScreen in comparison with traditional shape-based tools.

The hydrophobic fields of the two ligands are shown as a lipophilic potential (a). PharmScreen alignments (c) emphasize the optimal hydrophilic/hydrophobic overlap while the alignment based on traditional descriptors (b) misses completely the necessary balance between hydrophobic and hydrophilic properties.

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