We just finished up our monthly call with the researchers at Scripps and Temple.

1. The researchers at Temple are coming to the end of the current group of simulations. They're going to discuss in more detail with the Scripps group if/when they'll create a new set. We'll announce this in a separate thread once the researchers have decided.
2. They've identified a promising set of compounds (~30) based on the data from previous work, and had started the process of getting them tested in wet labs. Unfortunately, the testing is delayed due to lab/university shutdowns because of COVID-19.
3. The Scripps team is the same group that is soon to launch OpenPandemics. This is their primary focus right now.


In Progress: 4,984 work units*
Completed: 297,255 work units in the last 30 days - average of 9,908 work units per day

*This project does not use batches like some other projects. Also, due to its use of the AsyncRe analysis method, this project does not keep a backlog of work with World Community Grid like many others. See the latest two project updates for details.

Given the Scripps team turning their attention to OpenPandemics, presumably the paper they were working on last report, is on hold as they focus on COVID-19? In addition - will this mean that there's going to be another WU shortfall, as in December of '19?

1. The paper they were working on is now a lower priority, but will probably still go forward.
2. The team doesn't know yet if there will be a pause in work units yet. They need to discuss it amongst themselves in more detail. We will announce in a separate thread if/when there is a pause.

(I was intending to ask this in the Questions about science and technology for OpenPandemics (launch TBA) thread, but that thread seems to be locked to new questions. [Edit] That thread now has Reply buttons, so I cross-posted there [/Edit])
There have been a couple of references to intended updates to the Scripps Fight AIDS docking software.
Since the 3 different programs used for FAAH (AutoDock, VINA, BEDAM) give different results, a maximum of only one can possibly be giving truly accurate results, ie the modelling algorithms need some work.

In her post above of March 12 2020, caitilarkin says, "3. The Scripps team has started working on an updated version of Autodock/Vina. As this work progresses, we'll get more details from the researchers. The plan right now is that this new version will be operational later this year, unless other priorities come up."

In the pre-launch OpenPandemics info, the ability of AutoDock (but not VINA) to model docking when a covalent bond between the ligand and target is described.
Is this feature the update to which caitilarkin is referring, or will the proposed updates improve the accuracy of docking calculations for non-covalent bonding too?

Would increased funding help any effort to improve the accuracy of the docking calculations? (There seems to be a lot of money being spent to try to alleviate some of the economic damage being caused by CoVid-19, and I think funding improvements in the tools used to search for antiviral drugs to combat viruses would be a good way to invest some of those funds).

Thanks for the update.