By Lluis Campos Molecular Docking is a key tool in Structure Based Drug Discovery (SBDD), as it aims to determine the predominant binding mode of a ligand to a target protein. The process requires 1) a three-dimensional structure of the target protein and 2) the generation of thousands of poses for the ligand, among which […]
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, […]
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 […]
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 […]