Matt Geballe of OpenEye, Cadence Molecular Sciences : For lead optimization, we are shipping Reaction & Reagent based enumeration tool for generating synthetically accessible molecules. #openeyecup2023 #orion #CADD #compchem

Lillian Chong: Weighted ensemble MD greatly extends the time scale. #openeyecup2023

Scott Brown: No body knows how to do similarity with Lipid Nanoparticles. #openeyecup2023 #cup2023

For the fourth consecutive year, UTEP has broken its record for research conducted, with $130.5M in expenditures for FY 2022. We’re now No. 4 in federal research expenditures among public higher ed institutions in Texas. #PicksUp! Learn more: utepn.ws/3KcTQtM

Go work with awesome Philippe Schwaller (he/him) and contribute to cutting edge research.

The next major RDKit release, v2023.03.1 is finally here: github.com/rdkit/rdkit/re… Builds of the new version are up on conda-forge and NPM and I believe the pypi version will also be updated soon.

Come join us at the newly opened Bayer AG Research and Innovation Center in Cambridge, MA! We’re looking for two scientists to work on #MachineLearning for #chemistry and #DrugDiscovery. ML Scientist: lnkd.in/gmUnHsPU (Senior) ML Scientist: lnkd.in/gtZuVxgc

My playing XI of Indian team BCCI for #WTCFinal R. Sharma S. Gill C. Pujara V. Kohli I. Kishan (wk) R. Jadeja R. Ashwin S. Thakur U. Yadav M. Siraj M. Shami Rohit Sharma Virat Kohli Ishan Kishan Cheteshwar Pujara Ravindrasinh jadeja Ashwin 🇮🇳 Shardul Thakur Mohammed Siraj Shubman Gill

Time for a pip-update and/or pull some code from GitHub! We have a new Vina release v.1.2.4 with a few bug fixes and improvements. Release notes and binaries to download are available here: github.com/ccsb-scripps/A…

Nice funding opportunity for data science researchers in science. I’m not in academia anymore. If I was there, I would have gone after this funding opportunity. #compchem #drugdiscovery #nih #funding #datascience #academia

It was a nice week attending Gordon Research Conference -Drug Metabolism at Holderness School, New Hampshire.

Useful package for filtering molecules of python #RDKit #Python #memo iwatobipen.wordpress.com/2023/12/17/use…

CompTox @ Genentech is looking for a summer intern to work on toxicity data integration and development of predictive models. Please apply if you're interested. #Cheminformatics #DrugDevelopment #MachineLearning careers.gene.com/us/en/job/2023…

My Twitter worth is: $357.75 ➡️ funxgames.me/twitterworth

Beyond H-bonds: The unsung heroes of protein-ligand binding! CH-π, halogen bonds & sulfur-aromatic interactions play a vital role in drug discovery. These subtle players can contribute up to 2 kcal/mol to binding affinity. #drugdiscovery #medchem #compchem #Chemistry #cadd

#compchem Professors at #ACSSpring2025 ACS COMP ACS Division of Chemical Information