High-precision ligand-based virtual screening tool

Increase the success rate of your lead discovery and lead optimization phases with more accurate results and save time at later stages.

Dramatically increase your screening hit rate and the diversity of your leads thanks to a virtual screening not based on the molecular structure. PharmScreen uses a high precision 3D ligand-alignment algorithm based on the interaction fields that generates a more diverse set of leads.

PharmScreen uses a Quantum mechanical semi-empirical method based on the MST version of the PCM continuum solvation model to generate atomic-level contributions to hydrophobicity. This information is used to generate hydrophobic maps that guide molecular alignment and comparison and enable finding more original structures.

Using PharmScreen you will increase the diversity of your project’s lead compounds giving substantial improvements in the properties of your hits and increasing the chances of finding the right molecule.

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Success story

Pharmacelera has been collaborating with the Centro de Investigación Médica Aplicada (CIMA) from the University of Navarra screening a set of melanine concentrating hormone 1-receptor antagonists and a set of phosphodiesterase-5 inhibitors. The accurate models of PharmScreen have been able to improve significantly the enrichment factors of these two sets compared to other software from the competition.

Some of our users