Science

Computational Chemistry in Blood Brain Barrier penetration for CNS Drug Discovery

Posted on March 9, 2021March 9, 2021

The challenges of CNS Drug Discovery In the last decades, few clinically active drugs for brain disorders were identified, and many research projects have been abandoned because of drawbacks in the drug discovery pipeline. One of the main CNS drug discovery challenges, is to understand the mechanisms that govern blood–brain barrier permeability. This is mainly due to the physical restriction of the membrane as well as the activity of efflux transporters present, that create an obstacle to drug delivery into […]

Science

The Impact of Lipophilicity and Hydrophobicity in Drug Design

Posted on December 10, 2020December 11, 2020

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 […]

Science

Will Artificial Intelligence methods improve docking protocols?

Posted on September 23, 2020December 11, 2020

a-blue-protein-with-a-molecule-showing-green-and-yellow-spheres

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 […]

Partnerships

Free access to PharmScreen for COVID-19 research

Posted on March 31, 2020April 8, 2020

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, […]