Gheyouche Ennys

[Alexandre Bonvin - also on Bluesky @amjjbonvin]

I have two open postdoctoral researcher positions in my group. Looking for applicants with interest and expertise in computational structural biology and research software development. For details check https://t.co/3jTGI7ZeWh

[Patrick Walters @wpwalters]

Machine Learning in Drug Discovery Resources page updated for 2025. https://t.co/2qcCHtmcA2

[Zoe Cournia @zoecournia]

Congratulations to David Baker of @UW, @demishassabis and John Jumper of @GoogleDeepMind for winning the 2024 Nobel Prize in Chemistry. Fantastic to see that the power of computation in Chemistry is being broadly recognized.

[Stéphane Téletchéa @DrST76294802]

A lot of work a lot of discussions, but my contribution to the fantastic work of CRCI2NA teammates is now submitted. Preprint here: https://t.co/U4sXHjO4cK (and this is my 7th submitted paper of the year yihaa).

[CarlssonLab @CarlssonLab]

Last chance to apply for a position as group leader at my department, bioinformatics: https://t.co/Yj8PCWVe2L

[Patrick Walters @wpwalters]

New Practical Cheminformatics Post, "Generative Molecular Design Isn't As Easy As People Make It Look", https://t.co/alCGUvsCDO

[Parrinello Group @GroupParrinello]

How can we efficiently learn ML potentials for atomistic systems with few and expensive reference data? Here we explored a transfer learning approach via a combination of pre-trained graph neural networks & kernel ridge regression

https://t.co/Y0hfLZMsUQ
#NeurIPS2023 #ML4science

[William L. Jorgensen @JorgensenWL]

If you are interested in #covalentinhibitors targeting lysine, check: Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reve... https://t.co/98RYIZWOaO

[Andrew Potterton @potterton48]

I am hiring a senior and a principal computational chemist 🧑‍🔬🧑‍💻at CelerisTx based in London or Graz, Austria. Please reach out if you want to hear more about the roles.

https://t.co/G6xSi8a2mi

[Simon Olsson @smnlssn]

[re-opening] Fully funded PhD position in Inverse Molecular Design with Generative Models -- be part of a largescale collaboration between experimental and computational groups across Sweden https://t.co/W8qxur0DUc

[Diego del Alamo @DdelAlamo]

"Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning"

Introduces Distributional Graphormer, which uses diffusion to predict the equilibrium distribution of dynamic proteins

https://t.co/MEz0Ux43hq

[OpenMM @openmm_toolkit]

You can find the ATMMetaForce OpenMM plugin here!
https://t.co/ck9Rt0qGp3

[UMass Chan Biochemistry & Molecular Biotechnology @UMassChan_BMB]

#newscience alert! Developing drugs for viruses that mutate quickly is a huge challenge, but Dr. Ali has identified new #HIV inhibitors that are effective in highly-mutated viruses and are even more effective than some drugs currently in #clinicaltrials 👀 https://t.co/3U1eqZEgca

[JCIM & JCTC Journals @JCIM_JCTC]

Leveraging Advanced In Silico Techniques in Early #DrugDiscovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors #drugdesign
https://t.co/zgRZCSXb0v @ernest_chemist
Vol63 Issue8 #JCIM #Pharmaceutical_Modeling

[CarlssonLab @CarlssonLab]

Want to perform virtual screens of libraries containing billions of compounds? We have developed an approach that combines molecular docking and machine learning to screen vast chemical space. Preprint: https://t.co/ZQOtPkUId6
Workflow will be made publicly available on GitHub.

[Reymond Group @reymondgroup]

Check out our preprint "Alchemical Analysis of FDA Approved Drugs" @MarkusOrsi @skepteis @pschwllr @jrjrjlr @ChemRxiv
👉https://t.co/JVlEcKrukN
@DCBPunibern @reymondgroup #chemicalspace #FDA #chemistry #chemtwitter

[Journal of Cheminformatics @jcheminf]

new: "How to approach machine learning-based prediction of drug/compound–target interactions" https://t.co/SBz7cGScuM

[JCIM & JCTC Journals @JCIM_JCTC]

Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field @openforcefield
https://t.co/JwHD1ilKnS
@dotsdl @joshhorton93 @xavierlucas01 @davidlmobley @Ch_Schindler @gtresadern
#vol62 #issue23 #JCIM #compchem

[Theoretical & Computational Biophysics Department @CompBioPhys]

‼️#job alert: We have open #postdoc and #PhD student positions for the project👉Theory and #Algorithms for Structure Determination from Ultrafast Single Molecule #XFEL Diffraction and Fluctuation Correlation X-Ray Scattering Experiments
@mpi_nat🔗https://t.co/X2KjxXym1H Pls RT