Ash Jogalekar
@ashjogalekar.bsky.social
I write about medicinal and computational chemistry and drug discovery with a sprinkling of history. Blog at medchemash.substack.com.
Reposted by Ash Jogalekar
Night Thoughts on the Promise of Agentic AI in Drug Discovery medchemash.substack.com/p/night-thou...
Night Thoughts on the Promise of Agentic AI in Drug Discovery
It's here, and it's real
medchemash.substack.com
October 30, 2025 at 11:44 PM
Night Thoughts on the Promise of Agentic AI in Drug Discovery medchemash.substack.com/p/night-thou...
Night Thoughts on the Promise of Agentic AI in Drug Discovery medchemash.substack.com/p/night-thou...
Night Thoughts on the Promise of Agentic AI in Drug Discovery
It's here, and it's real
medchemash.substack.com
October 30, 2025 at 11:44 PM
Night Thoughts on the Promise of Agentic AI in Drug Discovery medchemash.substack.com/p/night-thou...
This looks promising. www.science.org/doi/10.1126/...
Covalent inhibitors of the PI3Kα RAS binding domain impair tumor growth driven by RAS and HER2
Genetic disruption of the RAS binding domain (RBD) of Phosphoinositide 3-kinase alpha(PI3Kα) impairs the growth of tumors driven by the small guanosine triphosphatase RAS in mice and does not impact P...
www.science.org
October 11, 2025 at 12:01 AM
This looks promising. www.science.org/doi/10.1126/...
New post: LLMs for Computational Drug Design
The continuing saga medchemash.substack.com/p/llms-for-c...
The continuing saga medchemash.substack.com/p/llms-for-c...
LLMs for Computational Drug Design
The continuing saga
medchemash.substack.com
October 9, 2025 at 8:51 PM
New post: LLMs for Computational Drug Design
The continuing saga medchemash.substack.com/p/llms-for-c...
The continuing saga medchemash.substack.com/p/llms-for-c...
New post about a very interesting new paper: When it comes to predicting protein-ligand binding, AI don't trump physics. medchemash.substack.com/p/ai-dont-tr...
AI don't trump physics
First principles remain important
medchemash.substack.com
October 8, 2025 at 7:57 PM
New post about a very interesting new paper: When it comes to predicting protein-ligand binding, AI don't trump physics. medchemash.substack.com/p/ai-dont-tr...
New post: Frustrated PROTACs: Exceptions or the rule? Aka discomfort may be productive. medchemash.substack.com/p/frustrated...
Frustrated PROTACs: Exceptions or the rule?
Discomfort may be productive
medchemash.substack.com
October 7, 2025 at 6:15 PM
New post: Frustrated PROTACs: Exceptions or the rule? Aka discomfort may be productive. medchemash.substack.com/p/frustrated...
Reposted by Ash Jogalekar
From descriptive to quantitative biocatalysis
“The 1913 study ‘Die Kinetik der Invertinwirkung’, by Michaelis and Menten, marked a pivotal advancement in enzymology by illustrating the application of mechanistic models and quantitative kinetics to biocatalysis.”
doi.org/10.1038/s419...
“The 1913 study ‘Die Kinetik der Invertinwirkung’, by Michaelis and Menten, marked a pivotal advancement in enzymology by illustrating the application of mechanistic models and quantitative kinetics to biocatalysis.”
doi.org/10.1038/s419...
From descriptive to quantitative biocatalysis - Nature Catalysis
The 1913 study ‘Die Kinetik der Invertinwirkung’, by Michaelis and Menten, marked a pivotal advancement in enzymology by illustrating the application of mechanistic models and quantitative kinetics to biocatalysis. The foundational framework described back then continues to have a strong impact on enzymology, with profound influences that range from undergraduate education to structure–function studies and the format and content of contemporary kinetic databases.
doi.org
September 24, 2025 at 4:13 PM
From descriptive to quantitative biocatalysis
“The 1913 study ‘Die Kinetik der Invertinwirkung’, by Michaelis and Menten, marked a pivotal advancement in enzymology by illustrating the application of mechanistic models and quantitative kinetics to biocatalysis.”
doi.org/10.1038/s419...
“The 1913 study ‘Die Kinetik der Invertinwirkung’, by Michaelis and Menten, marked a pivotal advancement in enzymology by illustrating the application of mechanistic models and quantitative kinetics to biocatalysis.”
doi.org/10.1038/s419...
Forget “AI discovering drugs”, as I say in this post, coding for computational drug design is where the AI/LLM revolution is. medchemash.substack.com/p/code-not-d...
Code, not Drugs: The LLM Revolution in Computational Drug Design
Process before product
medchemash.substack.com
September 24, 2025 at 12:21 PM
Forget “AI discovering drugs”, as I say in this post, coding for computational drug design is where the AI/LLM revolution is. medchemash.substack.com/p/code-not-d...
The statistical is not the practical:
A guide to gauging the real world significance of computational methods
medchemash.substack.com/p/the-statis...
A guide to gauging the real world significance of computational methods
medchemash.substack.com/p/the-statis...
The statistical is not the practical
A guide to gauging the real world significance of computational methods
medchemash.substack.com
September 12, 2025 at 7:05 PM
The statistical is not the practical:
A guide to gauging the real world significance of computational methods
medchemash.substack.com/p/the-statis...
A guide to gauging the real world significance of computational methods
medchemash.substack.com/p/the-statis...
Amazing to see Corey still publishing at age 97! pubs.acs.org/doi/abs/10.1...
Highly Position- and Enantioselective Catalytic Epoxidation of Polyolefins Mediated by a Chiral Mn Complex, Including a One-Step Conversion of Squalene to the (S)-2,3-Epoxide, a Precursor of Natural S...
Reported herein is the synthesis of a novel chiral dicarboxylic ligand for Mn(II) and the application of the Mn complex to the highly enantio- and position-selective epoxidation of C═C under mild cond...
pubs.acs.org
September 12, 2025 at 7:03 PM
Amazing to see Corey still publishing at age 97! pubs.acs.org/doi/abs/10.1...
Reposted by Ash Jogalekar
"Since I take solace in the belief that God looks after drunks, little children, and the USA, I still think maybe, somehow, out of chaos will come something good." —Graham Allison
September 4, 2025 at 6:10 PM
"Since I take solace in the belief that God looks after drunks, little children, and the USA, I still think maybe, somehow, out of chaos will come something good." —Graham Allison
Reposted by Ash Jogalekar
Generative AI and off-the-shelf computational tools can make the synthesis and use of nerve agents for nefarious purposes more probable.
"The Sarin shortcut: How AI lowers the bar for chemical weapons," by @ashjogalekar.bsky.social. ⬇️
"The Sarin shortcut: How AI lowers the bar for chemical weapons," by @ashjogalekar.bsky.social. ⬇️
The Sarin shortcut: How AI lowers the bar for chemical weapons
Generative AI and off-the-shelf computational tool can make the synthesis and use of nerve agents for nefarious purposes more probable.
thebulletin.org
August 25, 2025 at 8:54 PM
Generative AI and off-the-shelf computational tools can make the synthesis and use of nerve agents for nefarious purposes more probable.
"The Sarin shortcut: How AI lowers the bar for chemical weapons," by @ashjogalekar.bsky.social. ⬇️
"The Sarin shortcut: How AI lowers the bar for chemical weapons," by @ashjogalekar.bsky.social. ⬇️
1/n: Honored to publish a piece in the Bulletin of the Atomic Scientists about how AI and computational chemistry could potentially lower barriers to chemical weapons. thebulletin.org/2025/08/the-...
A summary thread about the Sarin shortcut and the dark side:
A summary thread about the Sarin shortcut and the dark side:
The Sarin shortcut: How AI lowers the bar for chemical weapons
Generative AI and off-the-shelf computational tool can make the synthesis and use of nerve agents for nefarious purposes more probable.
thebulletin.org
August 25, 2025 at 5:21 PM
1/n: Honored to publish a piece in the Bulletin of the Atomic Scientists about how AI and computational chemistry could potentially lower barriers to chemical weapons. thebulletin.org/2025/08/the-...
A summary thread about the Sarin shortcut and the dark side:
A summary thread about the Sarin shortcut and the dark side:
This viewpoint is not just xenophobic but utterly stupid. Xi Jinping would like nothing more than for China’s best and brightest to stay in China. Then again, no act of self-sabotage could be big enough for this anti-American administration. www.wsj.com/opinion/send...
Opinion | Send Harvard’s Chinese Students Home
It makes no sense for the U.S. to be educating the scientific and leadership class of a future adversary.
www.wsj.com
August 20, 2025 at 3:48 PM
This viewpoint is not just xenophobic but utterly stupid. Xi Jinping would like nothing more than for China’s best and brightest to stay in China. Then again, no act of self-sabotage could be big enough for this anti-American administration. www.wsj.com/opinion/send...
Reposted by Ash Jogalekar
Drawing on the wisdom of Forrest Gump and Dave Allen, I’ve reviewed Churcher, Newbold & Murray (2025) Return to Flatland, Nat Rev Chem 9:140–141 DOI: 10.1038/s41570-025-00688-5 #Fsp3 #DrugDesign #DrugDiscovery #metric #cheminformatics #MedChem #chemsky 🧪
fbdd-lit.blogspot.com/2025/08/retu...
fbdd-lit.blogspot.com/2025/08/retu...
fbdd-lit.blogspot.com
August 6, 2025 at 9:43 AM
Drawing on the wisdom of Forrest Gump and Dave Allen, I’ve reviewed Churcher, Newbold & Murray (2025) Return to Flatland, Nat Rev Chem 9:140–141 DOI: 10.1038/s41570-025-00688-5 #Fsp3 #DrugDesign #DrugDiscovery #metric #cheminformatics #MedChem #chemsky 🧪
fbdd-lit.blogspot.com/2025/08/retu...
fbdd-lit.blogspot.com/2025/08/retu...
Lithium seems to be everywhere. www.nature.com/articles/s41...
Lithium deficiency and the onset of Alzheimer’s disease - Nature
Lithium has an essential role in the brain and is deficient early in Alzheimer’s disease, which can be recapitulated in mice and treated with a novel lithium salt that restores the physiological level.
www.nature.com
August 6, 2025 at 3:25 PM
Lithium seems to be everywhere. www.nature.com/articles/s41...
That's usually a good sign that you need to switch to an alternative protocol.
July 23, 2025 at 5:54 PM
That's usually a good sign that you need to switch to an alternative protocol.
In today's version of "How selective might this compound be?"
July 22, 2025 at 10:14 PM
In today's version of "How selective might this compound be?"
Reposted by Ash Jogalekar
Highlights for those without a subscription:
1: California launched the biotech revolution with Genentech in 1976. Today, it's home to 16,500+ life sciences firms and generates $414B in economic output. But federal disinvestment threatens to stall our lead.
1: California launched the biotech revolution with Genentech in 1976. Today, it's home to 16,500+ life sciences firms and generates $414B in economic output. But federal disinvestment threatens to stall our lead.
July 21, 2025 at 9:22 PM
Highlights for those without a subscription:
1: California launched the biotech revolution with Genentech in 1976. Today, it's home to 16,500+ life sciences firms and generates $414B in economic output. But federal disinvestment threatens to stall our lead.
1: California launched the biotech revolution with Genentech in 1976. Today, it's home to 16,500+ life sciences firms and generates $414B in economic output. But federal disinvestment threatens to stall our lead.
Reposted by Ash Jogalekar
Today's #RDKit blog post is a heartfelt plea for clearer communication.
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
Please stop saying “The Tanimoto similarity is” – RDKit blog
A simple tip to explain what you actually did
greglandrum.github.io
July 17, 2025 at 11:22 AM
Today's #RDKit blog post is a heartfelt plea for clearer communication.
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
Reposted by Ash Jogalekar
In today's @sfchronicle.com, @ashjogalekar.bsky.social sounds the alarm about the China taking the lead in the biotech race with the U.S. www.sfchronicle.com/opinion/open...
The U.S. is losing its biotech edge over China — and that’s bad news for the Bay Area
OPINION: From gene therapies to cancer breakthroughs, California has been the driving force behind America’s biotechnology industry. But today, that edge is slipping.
www.sfchronicle.com
July 20, 2025 at 4:07 PM
In today's @sfchronicle.com, @ashjogalekar.bsky.social sounds the alarm about the China taking the lead in the biotech race with the U.S. www.sfchronicle.com/opinion/open...
My Op-Ed on the U.S-China biotech race is out today in the San Francisco Chronicle. The data speaks for itself, and we need to get our act together to maintain our lead in biotech innovation. www.sfchronicle.com/opinion/open...
The U.S. is losing its biotech edge over China — and that’s bad news for the Bay Area
OPINION: From gene therapies to cancer breakthroughs, California has been the driving force behind America’s biotechnology industry. But today, that edge is slipping.
www.sfchronicle.com
July 21, 2025 at 1:38 PM
My Op-Ed on the U.S-China biotech race is out today in the San Francisco Chronicle. The data speaks for itself, and we need to get our act together to maintain our lead in biotech innovation. www.sfchronicle.com/opinion/open...
Another day, another report on generic electron-rich aromatics seemingly inhibiting target X with specificity and potency without any tests on non-specific inhibition.
July 10, 2025 at 9:28 PM
Another day, another report on generic electron-rich aromatics seemingly inhibiting target X with specificity and potency without any tests on non-specific inhibition.
I'm glad chatGPT can now use RDKit, but as my query to draw vemurafenib and illustrate its tautomers shows, there's work to be done, especially since that's not vemurafenib and those are not its tautomers.
July 3, 2025 at 11:30 PM
I'm glad chatGPT can now use RDKit, but as my query to draw vemurafenib and illustrate its tautomers shows, there's work to be done, especially since that's not vemurafenib and those are not its tautomers.
JFK: "Ich bin ein Berliner."
Reagan: "Mr. Gorbachev, tear down this wall."
Trump: "Vladimir STOP!"
in-cyprus.philenews.com/internationa...
Reagan: "Mr. Gorbachev, tear down this wall."
Trump: "Vladimir STOP!"
in-cyprus.philenews.com/internationa...
On this day: John F. Kennedy’s delivered his famous “Ich bin ein Berliner” speech in 1963
Following is a chronological list of notable events that occurred on June 26 throughout history:Death of Emperor Julian (363)Roman Emperor Julian was mortally wounded during a skirmish near Samarra (S...
in-cyprus.philenews.com
June 26, 2025 at 4:36 PM
JFK: "Ich bin ein Berliner."
Reagan: "Mr. Gorbachev, tear down this wall."
Trump: "Vladimir STOP!"
in-cyprus.philenews.com/internationa...
Reagan: "Mr. Gorbachev, tear down this wall."
Trump: "Vladimir STOP!"
in-cyprus.philenews.com/internationa...