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
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
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 :-)
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.
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
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 ...
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
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
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