By Giorgia Zaetta – Dec. 11, 2020 Lipophilicity is the property of a molecule that describes its distribution between water and octanol, and it is the expression of the intermolecular forces that dictate the solvation in the aqueous and organic phases. Lipophilicity and hydrophobicity are often used as equivalent concepts; however, they are not strictly […]
By Lluis Campos – Sep. 23, 2020 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 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 […]