Peter Schmidtke (@[email protected])

European, trapped in Paris, interested in structural bioinformatics and drug discovery

[Peter Schmidtke (@[email protected]) @pschmidtke]

The world's first subscription-based cloud platform for structure knowledge management for #drugdiscovery goes live. #3decision - Standard is like Spotify for #xray structures. Free trial, no strings attached & cool pricing for academics! https://t.co/aMzYqKd9Z0
#compchem #sbdd

[Peter Schmidtke (@[email protected]) @pschmidtke]

@Racetools30 Vois avez résolu vos soucis d'expédition de commandes?

[Peter Schmidtke (@[email protected]) @pschmidtke]

Authorities plan to build a waste incinerator next to where I live. Help the locals by signing this petition to fight against policy from 80s putting health of populations at risk: https://t.co/1cPWGxeBnw

#environment #waste #incinerator #climatechange #climatechange

[Peter Schmidtke (@[email protected]) @pschmidtke]

@julienmich80

[Peter Schmidtke (@[email protected]) @pschmidtke]

@PiiaBartos the fidgety macromolecule lab😇

[Daniel Probst @[email protected] @skepteis]

Hey, #Cheminformatics and #ComputationalChemistry researchers who made the move to Mastodon. I started this list which should make it easy to network over there. Let me know if you want to be added.
https://t.co/pmHdNkEg9Z

pinging @digital_rsc, @jcheminf et al. for a retweet :-)

[Peter Schmidtke (@[email protected]) @pschmidtke]

Random example of an obvious easy prediction on the kinase domain of M3K7 (crystal structures are available)
Shows only structural differences in sticks focus on the ATP binding site.
Larger shifts on Gly-rich loop, but that's expected. The rest is very very close to crystal.

[Peter Schmidtke (@[email protected]) @pschmidtke]

I guess I have found my week-end nerd playground
https://t.co/PnGqcISlik
import tests for #3decision and checking the quality of these structures @metaai

[Peter Schmidtke (@[email protected]) @pschmidtke]

running on kinase domains of the human genome (limitation is set to 400 amino acids max).
-> same flaws as AF for multimeric structures, but the speed (response time through API) is impressive.
Let's see what they look like ...

[Peter Schmidtke (@[email protected]) @pschmidtke]

@davidlmobley @livecomsj I guess I'd have to fit in there?

[Peter Schmidtke (@[email protected]) @pschmidtke]

Is anybody aware of working examples of git-based peer review & publishing of scientific articles in our field #compchem (community driven - no publisher involved) ? Are there any attempts in pushing such a thing?

[Peter Schmidtke (@[email protected]) @pschmidtke]

@wpwalters That would make 547 papers of that kind on your radar a year 🤔... + All the papers where even if you have data and code they are not reproducible. #optimist

[Peter Schmidtke (@[email protected]) @pschmidtke]

https://t.co/2aQtNdta9D
New blogpost with a long comment / perspective on common pitfalls in benchmark datasets for binding site comparison algorithms - a bit more oriented towards #drugdiscovery
#compchem #sbdd

[Peter Schmidtke (@[email protected]) @pschmidtke]

@LindorffLarsen took me a while at this time of a day 😂

[Peter Schmidtke (@[email protected]) @pschmidtke]

@nathanbroon It's in a quite limited patch for now. But hopefully it'll spread ;)

[Enamine Ltd 🇺🇦 @EnamineLtd]

Please, read the official appeal by Enamine founder and CEO Andrey Tolmachov to the Drug Discovery and scientific community.
#enamine #standwithukraine #drugdiscovery
https://t.co/LobgCgN25S

[Peter Schmidtke (@[email protected]) @pschmidtke]

@Emilio_NTN sure ... plz PM me if you have something in mind.

[Peter Schmidtke (@[email protected]) @pschmidtke]

@JCIM_ACS could you please integrate a do not spam voluntary reviewers during Christmas in your outbound mail dispatchers?
❤️🎄

[Peter Schmidtke (@[email protected]) @pschmidtke]

@dr_greg_landrum And they make money with it on top of it... 🤣