Popowicz Lab

[Popowicz Lab @PopowiczLab]

Despite the odds: On the formation of a SARS-COV2 Methylation Complex: https://t.co/H500vjrTi4

[Nature Computational Science @NatComputSci]

📢 New today! @PopowiczLab, @t7morgen7, @FilipeMMenezes and colleagues introduce MISATO, a database for structure-based drug discovery. @helmholtz_ai, @Sattler_lab, @HelmholtzMunich https://t.co/wLp8wrtb0X

[Nature Computational Science @NatComputSci]

@PopowiczLab @t7morgen7 @FilipeMMenezes @helmholtz_ai @Sattler_lab @HelmholtzMunich An accompanying News & Views manuscript by @ForliLab for this paper is now available! https://t.co/vrlgQg8nGx

👉https://t.co/ZL8dexJPui

[Till Siebenmorgen @t7morgen7]

Very excited that MISATO is now published in Nature Computational Science. Check out the dataset to train the next generation of ML models for structure based drug discovery. All data and baseline models are freely available.
https://t.co/34BeAIIfpw

[Popowicz Lab @PopowiczLab]

How about some changes in scaffold?
https://t.co/9PiqXWywS9

[Filipe Menezes @FilipeMMenezes]

The last of its trilogy: https://t.co/bDroeG1hIi Dimer vs. Adduct? Who wins? via #Befunky https://t.co/BvZ21RRgzG

[Popowicz Lab @PopowiczLab]

Time flew by with Radek and Ola in the lab.
It was wonderful having you guys with us!

[Filipe Menezes @FilipeMMenezes]

Next Thursday (22.06) me and @t7morgen7 will give a talk on the MISATO DB. Don't miss!
Where: https://t.co/kudha2Mn9w
When: 11:30 a.m. CET

Thank Computational Biochemistry Group from Univ. Porto

[Popowicz Lab @PopowiczLab]

With our new Energy Decomposition Analysis, we created a quantum mechanical binding selectivity model for the difficult to target PEX14-PEX5 interface! Quantum mechanical calculations for improved drug discovery applications.
https://t.co/54xK9IYlnP

[Popowicz Lab @PopowiczLab]

Artificial Intelligence is in urgent need of more refined datasets for drug discovery applications! Here is our contribution, the MISATO dataset: https://t.co/Q2cKkiMjQC

[Filipe Menezes @FilipeMMenezes]

Our pre-print for the MISATO database, for ML applications is now out! https://t.co/PXrTnw56JB

[Filipe Menezes @FilipeMMenezes]

Fresh out of the publication oven: the first application of our own energy decomposition analysis.
https://t.co/aYUJJKyo80

[Popowicz Lab @PopowiczLab]

Structure-based design, synthesis and evaluation of a novel family of ... https://t.co/wpllt57rDU

Congrats to the whole team

[Popowicz Lab @PopowiczLab]

https://t.co/6g3LkEWH6N
Congrats on this publication on small molecule inhibitors to PEX5

[Popowicz Lab @PopowiczLab]

Filipe and Till representing the group at EuChemS22. No better way to start than by a plenary talk by Dame Carol Robinson on Structural Biology

[Filipe Menezes @FilipeMMenezes]

A study on the hydrolysis reaction of NO2. It is surprising how little we know about this system.
https://t.co/mrXsEnrg3Y

[Filipe Menezes @FilipeMMenezes]

We just got our semi-empirical package published in JCIM. https://t.co/PBCckPfsMr
Soon, a few algorithms dedicated to drug design.
#ULYSSES