Science

Clustering methods for large molecular library screening

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Today, the amount of data generated in many fields such as engineering, social sciences or medicine is suffering a tremendous scale-up. Extraction of relevant information is hence becoming increasingly challenging, and methods of data analysis such as clustering are now crucial. Clustering consists on the identification of homogeneous subgroups among a set of heterogeneous items. […]

Upgrades

New user interface for PharmScreen

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Check out our new user interface for PharmScreen! Perform virtual screening campaigns with just a few clicks and take advantage of Pharmacelera’s unique 3D hydrophobic fields! PharmScreen will find you leads with higher chemical diversity, increasing your chances of finding original scaffolds.

Publications

PharmScreen field-based alignment outperforms traditional solutions

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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 […]