Category Archives: Science

Free access to PharmScreen for COVID-19 research

The Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2) or COVID-19 has spread to all countries without exception, affecting not only risk-population but also young people and healthy individuals. At Pharmacelera we want to join the different public and private initiatives to find a treatment that can stop the expansion of the virus. To do so,…
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Measuring Virtual Screening Accuracy

Virtual Screening (VS) is a core in-silico technology in medicinal and computational chemistry. Several tools have been developed to exploit protein structures or collections of compounds to provide a quick and economical method for the discovery of novel active compounds. Hence, the comparative evaluation of VS algorithms becomes a fundamental exercise to assess the applicability…
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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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