Peter Schmidtke (@[email protected])

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! 3decision.discngine.com #compchem #sbdd

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

Sur racetools.fr à 369€ #racetools #makita #batterie #makpac #perceuse #visseuse #bricolage #outilsprofessionnels

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: mesopinions.com/petition/natur… #environment #waste #incinerator #climatechange #climatechange

The world 2028 - deep fake AI-generated content by rogue GANs now accounts for >99.99999% of all Internet traffic. Humanity flees to siloed LANs. Courageous data scientists fend off AI bot intrusions with adversarial attacks.

@PiiaBartos the fidgety macromolecule lab😇

Still looking for a cool name for my RNA and protein modeling and dynamics focused research group. Any ideas? I don't feel like calling it the "Bartos Lab". Best idea will be rewarded with hand-made woollen socks in your favorite color 🥰 #newPI #compchem #modeling #dynamics

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

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.

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 ...

I guess I have found my week-end nerd playground #download_dataset" target="_blank" rel="nofollow noopener">esmatlas.com/about#download… import tests for #3decision and checking the quality of these structures @metaai

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

@pschmidtke @livecomsj Happy to discuss @livecomsj in more detail with you though if you're interested!

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?

@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

I've come across three new papers in the last two days which should have included code and data but didn't😩

pschmidtke.github.io/blog/binding%2… 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

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

/bin, /usr/bin or /usr/local/bin

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

@pschmidtke They spread very well in good soil so be on the lookout.

Lots of lupins this year at Buttercup! instagr.am/p/CegZibIDu4A/

Please, read the official appeal by Enamine founder and CEO Andrey Tolmachov to the Drug Discovery and scientific community. #enamine #standwithukraine #drugdiscovery ow.ly/PJVZ50Ib0ll

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

@pschmidtke I am wondering whether you keep interested in NSP1 of SARS-Cov2. I would appreciate some help from you.

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

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