@friedo91

Data Scientist in Computational Chemistry at Merck Healthcare (Merck KGaA). Opinions are my own and not the views of my employer.

 Darmstadt, Deutschland
Joined February 2012
  • Tweets354
  • Following380
  • Followers351
22Media
🚨 #Job #DeepTech We are actively looking for a #MachineLearning #Scientist with expertise in developing and using data-driven models, numerical #CompChem proficiency, and strong coding skills. Reach out now: quastify.com/jobs/ #rt appreciated
2
26
1
49
14,523
Will be around until Thursday if you have missed my talk. #ACSSpring2024
Johannes Schimunek@JSchimunek18 Mar 2024
🚨 Live demo at ACS Spring 2024 🚨 For the lucky ones participating #ACS2024, check out the live demo by @friedo91 ⏰ 08:30am - 09:00am CDT - March 18, 2024 📌 Location: Hall B, Room 3 (Ernest N. Morial Convention Center)
1
6
728
🚨 Live demo at ACS Spring 2024 🚨 For the lucky ones participating #ACS2024, check out the live demo by @friedo91 ⏰ 08:30am - 09:00am CDT - March 18, 2024 📌 Location: Hall B, Room 3 (Ernest N. Morial Convention Center)
Johannes Schimunek@JSchimunek18 Mar 2024
📢 Interested in activity predictions 🎯 for low data scenarios in drug discovery❓ 🚀 Use our app and prompt ⌨️ our model by providing just a few active 🟢​ and inactive 🔴 molecules! 🤗 Link: huggingface.co/spaces/ml-jku… 🚨 No programming skills needed!
1
1
4
919
Finally I made it. Looking forward to day 2 of #AIChem23 in Cambridge, UK.
1
13
799
Lukas Friedrich retweeted
Günter Klambauer@gklambauer1 Sep 2023
Predicting molecular activity with XGBoost. 📊🧪 Study on feature importance, highlighting the need for expert interpretation. Hyperparameter optimization is crucial. Valuable guidelines for #cheminformatics practitioners. #ML Paper: link.springer.com/article/10…
7
60
3,088
Lukas Friedrich retweeted
ChemMedChem@ChemMedChem16 Jun 2023
Metabolism of (R)-Praziquantel versus the Activation of a Parasite Transient Receptor Potential Melastatin Ion Channel (Marchant, Spangenberg et al.) @MCW_CBNA @MerckHealthcare @ISNTD_Press onlinelibrary.wiley.com/doi/…
3
6
1,019
Code availability: github.com/ml-jku/MHNfs
2
3
236
We benchmark our model on FS-Mol, provide an ablation study, and perform a domain-shift experiment.
1
1
3
216
🚀 Excited to share our #ICLR2023 work on 🚨 context-enriched molecule representations🚦 improve few-shot drug discovery 💊 🚨 Paper: openreview.net/pdf?id=XrMWUu… App: HuggingFace 🤗 under prep! #ICLR2023 🧑‍💼 poster 🗨: iclr.cc/virtual/2023/poster/… ⏰ Wed 3 May 4:30 pm - 6:30 pm CAT
2
21
2
41
6,493
Lukas Friedrich retweeted
Ingo Hartung@HartungIngo13 Mar 2023
We have a job opening in our MedChem department in Darmstadt/GER (Frankfurt area): Join us to discover the next generation of drugs in oncology & immunology (small molecule inhibitors & degraders). Candidates with hands-on #MedChem experience preferred. merckgroup.com/en/careers/jo…
1
16
3
39
13,044
Lukas Friedrich retweeted
Jonas Boström@DrBostrom1 Mar 2023
A timely paper by Tim Cernak showing how ChatGPT can automatically formulate reaction arrays for common reactions chemrxiv.org/engage/chemrxiv… chemrxiv.org/engage/api-gate…

Designing Chemical Reaction Arrays using phactor and ChatGPT | ChemRxiv

High throughput experimentation (HTE) is a common practice in the pharmaceutical industry. Medicinal chemists design reaction arrays to optimize the yield of couplings between building blocks and/or...

chemrxiv.org
3
6
748
Lukas Friedrich retweeted
Julien Lefranc@LefrancJu16 Nov 2022
If your are interested PI3K inhibitors or just want to learn more about the field, check our article on @drughuntersite ! and let us know what you think
drug hunter
@drughunter_com15 Nov 2022
Small Molecule PI3K Inhibition in Oncology: What's Been Done and What's to Come? | drughunters.com/3TBF6Gi We reviewed the history and current status of PI3K inhibitors, including their approval history, resistance mechanisms, and the next generation of PI3K Inhibitors
1
3
The results of our joint work with the 2020 #merckfutureinsightprize winner @SieberLab is online. Thanks to Davide and Stephan for your great work and a wonderful collaboration.#DrugDiscovery #MachineLearning @robofresh @MerckHealthcare @UlrichBetz
Journal of Cheminformatics@jcheminf14 Nov 2022
new: "Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions" jcheminf.biomedcentral.com/a…
Fig. 3: Benchmarking results for the proprietary HTS dataset.

ALT Fig. 3: Benchmarking results for the proprietary HTS dataset.

1
5
19
Lukas Friedrich retweeted
Günter Klambauer@gklambauer9 Nov 2022
ELLIS ML4Molecules 2022: will take place on Nov 28; FREE EVENT! Please register here: eventbrite.com/e/ellis-machi…

ELLIS Machine Learning for Molecule Discovery Workshop

Big successes of machine learning (ML) for molecules have been achieved recently, e.g. the accurate prediction of protein 3D structure (Jump

eventbrite.com
18
2
48
Congratulations to all the @MELLODDY_IMI team! The manuscript titled "MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information" is now publicly available on ChemRxiv. chemrxiv.org/engage/chemrxiv… #MELLODDY

MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without...

Federated multi-partner machine learning can be an appealing and efficient method to increase the effective training data volume and thereby the predictivity of models, particularly when the genera...

chemrxiv.org
2
7
Here we go again. See you tomorrow in Berlin, #RdkitUGM2022
1
20
Lukas Friedrich retweeted
Claas Klar@ClaaasKlar5 Oct 2022
ÄBBELWOI NIEMALS MIT COLA!
5
16
2
418
Lukas Friedrich retweeted
Günter Klambauer@gklambauer12 Sep 2022
The ELLIS ML4Molecules workshop will also happen this year on November 28 in VIRTUAL format! Please find the announcement and the call for papers here: moleculediscovery.github.io/… Looking forward to your contributions!
2
79
6
212
We are thrilled to announce the final results of the @MELLODDY_IMI #IMI_JU project. We have demonstrated that collaborating in AI for drug discovery is possible and the results indicate potential benefits for the discovery of new drugs. Learn more at melloddy.eu/y3announcement
1
4
1
12
Lukas Friedrich retweeted
Owkin
@OwkinScience13 Jul 2022
🚨@MELLODDY_IMI, a landmark project that enabled 10 pharma companies and 7 strategic partners to work together, has successfully shown that collaborating in AI for drug discovery is possible, indicating potential benefits for the discovery of new drugs. melloddy.eu/y3announcement
1
8
1
13
Load more