Giuseppe Marco (zeld) Randazzo

I'm (trying to be) a cheminformatics data scientist by day and hacker by night. I have been doing cheminformatic development and drug discovery since 2008.

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

#DrugDiscovery #ComputationalChemistry

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

Just wrapped up #EFMC2026 in Basel, and my brain is still catching up. Brilliant program, but the hallway chats and roundtables stole the show.
A few key takeaways on where #MedChem is heading: 🧵👇 (1/5)

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

4/ Automation scales chemists; it doesn’t replace them.
Nobody wants unsupervised agents running wild, but the days of making one compound at a time are numbered. It’s all about leverage.

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

3/ Physics and ML are collaborators, not rivals. AI struggles outside its training distribution, making molecular simulation essential for true physical insight. Whether it's free-energy methods saving docking runs or mechanistic PK models filling data gaps, hybrid workflows win.

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

2/ The best AI talks were the brutally honest ones.
Shoutout to Boehringer Ingelheim for showing that tools don’t need to be perfect—just "good enough to matter." Leading with real-world limitations builds far more credibility than vanity benchmarks. (3/5)

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

1/ Direct-to-Biology (D2B) is gaining serious momentum.
Hearing teams from Merck, Bayer, and AstraZeneca all talk about skipping purification entirely to screen crude reaction mixtures directly was wild. High-throughput synthesis is evolving fast. (2/5)

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@RichArschmann @DouglasYaoDY @RichArschmann waiting on the time frame answer from @DouglasYaoDY

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@DouglasYaoDY How long did this exercise (find the compound, do the garage synthesis, tests… etc)? Really curious about that!

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@RichArschmann @DouglasYaoDY Just read their article. Charles River.

I think the guy did only the synthesis of the compound in the “garage,” which looks pop and fancy, well done @DouglasYaoDY. Now I have a question since you are talking about ind enabling :) How long did this entire exercise take you?

[nature @Nature]

A newly released AI tool has generated an atlas of more than one billion predicted protein structures and billions more protein sequences.

https://t.co/nThx75YHL2

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@CarloMVigano Ma lei ha scritto queste cose?
"Bergoglio promuove l’immigrazione incontrollata e chiede l’integrazione delle culture e delle religioni. Bergoglio autorizza la benedizione delle coppie omosessuali e impone ai fedeli l’accettazione dell’omosessualismo[...]". Mi fermo qui...

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@elonmusk @elonmusk you can do it. 💪💪💪

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

“Hey, Dad! Computer does not power on!” me: “Ok let's have a look there… mmm smells like… ashtray…mmmm toasted”

[BURKOV @burkov]

The only reason why you don't see million times larger LLMs trained on quantum computers is because quantum computers don't work.

[Pedro Domingos @pmddomingos]

Your brain consumes 20 W of power. A single GPU consumes a kilowatt. A data center has tens of thousands of them, and is still not as powerful as your brain. Chew on that before you say AGI is imminent.

[Prof. Lee Cronin @leecronin]

The actual anti cancer drug, Lomustine, being made in our portable chemputation platform in Ojai Valley California - everything was shipped from Glasgow for this demo!!

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@stats_feed Drill baby drill 🔥🔥🔥🔥😂😂😂😂

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@GabriCorso Ok. Understood. Anyway, in the paper, you will find several compound series with Kd. But for an easy life, In that case, https://t.co/uf1Z3gAHqW and you do the comparison.
Looking forward to it!!! ;) Keep up the good work @GabriCorso

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@GabriCorso Ok. I meant you go into the Posebuster publication, take the PDB code, go into the publication, and then extract Ki or Kd or LE for ligand whenever possible. Here an example

[Giuseppe Marco (zeld) Randazzo @GM_Randazzo]

@Catafrath @SaP011 Penso mi abbonerò ai vostri account. Siete stupendi. Circo aggratissse ahahhaha