Blog

PharmScreen updates

PharmScreen evolves day by day thanks to the feedback of many computational and medicinal chemists! We have been incorporating different features to our 3D virtual screening tool. Have a look to the latest updates! Major updates Field visualization: Now you are able to visualize the different molecular fields of your reference compound as well as…
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Targeting protein-protein interactions for new therapies

Why protein-protein interactions are important? Protein-protein interactions (PPI) play a major role in several of the cellular functions and processes that take place in our organism. Researchers estimate that around 130.000 binary interactions occur between different proteins (1). These interactions also regulate several of the pathogenic mechanisms that bacteria use during the infection process. The…
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Clustering methods for large molecular library screening

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.…
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Machine Learning partnership to accelerate discovery of novel drugs

CCDC and Pharmacelera combine virtual screening and machine learning expertise to help scientists accelerate drug discovery Barcelona and Cambridge, UK, 26th June 2019. The Cambridge Crystallographic Data Centre (CCDC) and Pharmacelera have reached an agreement to perform a joint research project to reinforce the results obtained by structure-based in-silico technologies via ligand-based tools. GOLD, CCDC’s docking software used…
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