To do so, we want to offer 6-month free access to all those researchers working on academia, public research institutions, and non-profit organizations, who are creating novel small molecule strategies to stop the replication of the virus.

What type of access?

We will provide access to PharmScreen command-line and PharmScreen KNIME versions to run this software in your own IT equipment (Linux-based platform) free of charge.

If you do not have access to such an equipment, see Additional Help section below.

What can I do with PharmScreen?

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 fits more original molecular candidates.

We want to help researchers working on COVID-19 to expand the number chemical series to the one they are proposing 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 prioritize your lead compounds.

What are my obligations?

Very few. You are fully entitled to use the software as much as you need within your entity and you will be the owner of all the intellectual property that may be generated from your work. Your only duties are to scope the applicability of this PharmScreen license to COVID-19 research and to reference it in any derived communication.

What are the next steps?

Fill in the short form below and we will immediately contact you to grant you access.

Additional help

If you are interested in this proposal but you lack some additional support to perform your research, we can also help you in two different aspects.

We can also help you providing computational chemistry services and advice if you do not have computational chemistry expertise or bandwidth. Although these services will not be free of charge, we will be flexible to adjust our fees to meet your needs.

As members of the Industrial Advisory Committee of PRACE, we can help you requesting free simulation cycles from European supercomputers. Ask us about the open COVID-19 fast track.

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