Category Archives: Science

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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How computational chemistry tools can help drug repurposing?

For most of the past decade, the number of drugs approved every year per dollar spent on R&D has remained flat or decreased. The expenses for a newly approved drug will reach unexpected values over the next few years if this trend continues. (see What’s Eroom’s Law?) (1). Could the re-use of old drugs for…
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