OFFER: Access to ligand-based virtual screening tool

Pharmacelera gives free access to tool for focusing on virus targets in COVID-19

PharmScreen is a ligand-based virtual screening tool that uses accurate hydrophobic molecular descriptors derived from Quantum-Mechanics (QM) calculations to perform searches in virtual libraries given one or more starting points (active ligand or fragment).

Such a superior molecular representation helps mining a new chemical space and finds more original molecular candidates.

The team want to help researchers working on COVID-19 to expand the number of chemical series using structure-based approaches on some of the virus targets, like SARS-CoV-2 spike protein (PDB 6VSB).

PharmScreen will explore new chemical scaffolds based on available chemical series. In addition, researchers can use PharmScreen Scoring Function to re-evaluate docking poses, identifying additional hits and helping to prioritise your lead compounds.

The team is asking that the software only be used for COVID-19 projects and that anyone using the toll should cite the software in any derived communication of the results.