The bread and butter of every structure based drug design or drug ID effort is the need for 3D structural information of a target of interest related to the phenotypic outcome we want to alter. In the case of SARS-Cov-2 several experimental structures are already available in the RCSB PDB. Other a large scale fragment screens from the Diamond Light Source are slowly becoming available (available in the 3decision protease project for now) on public resources likes the RCSB PDB. Popular homology modelling services also already started to provide several high quality models for some of the yet not resolved structures of the viral proteome.

But let’s first have a look what the viral genome actually contains and what are currently pursued efforts.

Gabriella outlined in previous posts (part I & part II) a few things about SARS-Cov-2. Back at the time the crisis was still far away from our daily lives but things have changed dramatically during the last weeks. After our initial communication to make 3decision.discngine.cloud freely available for all Covid-19 related collaboration projects we were contacted independently by several volunteers from academic and industrial groups to collaborate on a global effort. At the mean time a lot of novel initiatives have seen the day and everybody is publishing blog posts (like I am right now), linkedIn articles, chemarxiv or bioarxiv preprints etc. It’s a little bit a scientific wild-west happening right now on a global scale.

At Discngine we are trying to provide the best services for our customers. In the pharmaceutical domain, we are led to help them to construct machine learning models for properties and biological activities prediction. Lately, we also tried various deep learning methods when it was possible...

As we explained in our previous article, the number of biomolecular structures available for computational analysis is increasing daily, which, for SBDD translates to ever-greater opportunities for discovery.

But wait, is that actually true?

As a follow-up to my previous article 2019-nCoV, structurally speaking, I thought I’d share some of the news on the protein structure side and some insights from the structural analyses we’ve done at Discngine.

I guess nobody has missed the fact that we are in the middle of a new Coronavirus outbreak. In the beginning, I followed the updates from far, without going in too much detail. That was before I saw a LinkedIn post on a homology model of a 2019-nCoV protease last week.

We just released a new version of 3decision®. We've included new updates to Advanced Structural Search, Integrated Visualization & Collaboration. Check them out now!

Discover the challenges and opportunities in Structure-Based Drug Discovery (SBDD).

In Spotfire release 7.13, TIBCO added this nice feature allowing developers to control Spotfire Automation Services via a new REST API endpoint. Then in Spotfire 10.2 was introduced a new REST API endpoint to let external applications upload SBDF-formatted data to the Spotfire library. With the new release 5.2 of the Discngine Connector, both REST APIs are accessible seamlessly from within Pipeline Pilot.