New project: FightMalaria@Home

[Philippart]

FightMalaria@Home is a research project that uses donated CPU time to perform docking simulations on malaria proteins.

This project is obviously targeting different things than malariacontrol, here is the more subtle difference to the WCG malaria project:

The GoFightAgainstMalaria project led by Alex Perryman at Scripps aims to find new small molecule inhibitors of known protein targets. Their clever trick is to focus on mutations that have already been found in the established targets for antimalarial drugs. In effect it's humans against parasites - round 2, with humans adapting the fight to take into account the adaptations that the malarial parasite has evolved to resist the first salvo.
For this the GFAM project needs to dock millions of small molecules into a few receptor protein structures.

We're doing something very different. We're taking the small compound hits that have already been found to kill malaria, and trying to find which protein these compounds bind to. Big pharma have screened about 3 million compounds and found 19,000 that are active against malaria. But figuring out where these compounds bind in the parasite or how they work will be tricky. We hope to do this by docking each compound against each protein structure.

The main advantage we have over the GFAM project is that we KNOW that the compounds we're using already work against malaria. If we figure out which protein they inhibit, then that will open up whole fields of research - what does the protein do (biochemistry)? what does it look like (X-ray crystallography)? can we find better inhibitors (medicinal chemistry)? or is the one lead compound enough to rush through the clinic (clinical pharmacology)?

The main disadvantage is that we will never be able to cover the whole proteome. Some proteins are naturally disordered, and will remain opaque to crystallography or modelling. But we'll give it our best shot. We've already got structures (X-ray or models) for 1426 of the 5,363 proteins (26%), and we'll continue to do modelling of the more difficult proteins. If we were trying this with only one compound, we'd have a 1:4 chance of success. But as we're trying this nearly 19,000 times, we should have a fairly good chance of success.

I'd be delighted if we even only manage to get ONE new target in malaria, as this could be the Achilles heal that we'll be able to go for with the full might of medicinal chemistry.

New drugs developed from this open-science project will be against novel targets that the parasite has not had a chance to evolve resistance against. Like all drugs, they too will eventually fail, but at least we're trying to find new drugs faster than the parasite can evolve resistance. The fight continues...

Have fun crunching 😉

 

[petrusbroder]

Sounds interesting ... will try that! 🙂

BTW: here is the link to the project page: http://www.fight-malaria.org/
Here is the link to the BOINC-page for the project: http://boinc.ucd.ie/fmah/index.php

 

[Philippart]

Sounds interesting ... will try that! 🙂

BTW: here is the link to the project page: http://www.fight-malaria.org/
Here is the link to the BOINC-page for the project: http://boinc.ucd.ie/fmah/index.php

🙂 i forgot the most important part!

thanks Peter!

 

[Sunny129]

no GPU apps available yet, eh? i wonder if they even have plans to eventually release GPU apps. there's no mention of it in the FAQ, nor has anyone asked about it yet in their forums...

 

[blckgrffn]

Interesting 🙂 I am all for fighting Malaria.