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…
Read more

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…
Read more

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.…
Read more

Fragment Based Drug Design and Field-Based Technology

Image obtained from Advances in Fragment-Based Drug Discovery by  Laura Elizabeth Mason Fragment-Based Drug Design (FBDD) is becoming a useful strategy for hit to lead optimization in drug discovery. In the last years, some compounds derived from such methodology have progressed into clinical trials and it is estimated that this trend will increase in a…
Read more