Andrea Bortolato

It is my pleasure to announce the fruits of a great collaboration with people at @SandboxAQ A diffusion model, end to end differentiable, optimizing many functions at once. In this example, we optimized binding affinity and synthetic accessibility. arxiv.org/abs/2405.11785.

On Ternary Complex Stability in Protein Degradation: In Silico Molecular Glue Binding Affinity Calculations pubs.acs.org/doi/10.1021/ac… @andreab041 Vol63 Issue8 #JCIM #compchem

@josejimlun I like this one github.com/UnixJunkie/dim…

What do #compchem people use nowadays for ligand protonation state assignment? Does anyone know how OBabel, ligprep (Schrodinger) and Marvin (ChemAxon) compare?

Venice always beautiful from the plane! You can see il campanile di San Marco 🙂

#ProtoCaller: Robust Automation of #Binding Free Energy Calculations pubs.acs.org/doi/10.1021/ac… @msuruzhon @ns_tharindu #Current_issue #Application_note

Watch the trend of countries like France, Spain and Germany at the end of the video. This is where we are. #FlattenTheCurve

If proteins were cats, the extended edition - my entry in the Art of Science Image Contest at #bps20, featuring the transport cycle of bile acid symporter ASBT. Check it, and all the other great entries, out in the Exhibit Hall, and remember to vote for your favourite!

In total, around 270 employees will be hit, with two-thirds of staff moving over to “a new location within the local area” while neuroscience research will move over to its home in the U.S: fiercebiotech.com/biotech/eli-li…

Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable #Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 #Inhibitors pubs.acs.org/doi/10.1021/ac… @pieperb @karl_leswing @andreab041 #Curr_issue #Comp_chem

Biotech researchers venture into the wild to start their own business tcrn.ch/2YD8tjY

StackOverflow language popularity through the years

Did you ever try edplaining fourier transform to someone? Don't bother. Direct them here. It's amazing. jezzamon.com/fourier/index.…

The Price for ‘Predatory’ Publishing? $50 Million nyti.ms/2OKWGI2

Exciting new opportunity in my team @benevolent_ai in London for a #Chemoinformatics Data Scientist: benevolent.ai/career-open-po… #ChemJobs #RealTimeChem #Cheminformatics #DataScience #MachineLearning #ArtificialIntelligence #ML #AI

Demystifying industry–academia collaboration go.nature.com/2Cq7Jkb - a systematic analysis of the challenges and advice on how to make such collaborations more effective

Twitter says is #MyTwitterAnniversary ...

Celgene brings some innovation to BMS’s pipeline, most notably with two CAR-T engineered cell treatments for cancer in the near-term pipeline: fiercepharma.com/pharma/bristol…

From @Merck Fast Track to Computational Chemistry Frontier: Listen to Karen Akinsanya, chief biomedical scientist @Schrodinger, on The Long Run. timmermanreport.com/2019/01/from-m…