Scripts

RDKit conformation generation script

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Conformer generation is one of the first and most important steps in most ligand based experiments, particularly when the ligand’s 3D structure is unknown. For example, the quality of the conformers could affect the results of virtual screening experiments. At Pharmacelera we have written a python script to generate conformations with RDKit1, one of the […]

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.

Events

Pharmacelera in BIO San Diego

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Pharmacelera is going to attend BIO International Convention this June in San Diego. Don’t miss the opportunity to meet us and know more about PharmScreen, our ligand-based virtual screening tool! Find leads with higher chemical diversity through the usage of our unique accurate molecular models based on proprietary 3D hydrophobic fields. We offer a flexible […]

Science

Multi-reference strategy

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This image shows a successful small-molecule alignment using a multi-reference strategy on a set of D2/D4 inhibitors. As it can be observed, using two references on a set of 41 D2/D4 inhibitors with different chemical structures, the number of compounds properly superposed significantly increases (Fig. C and F) in comparison to the results obtained using […]