Vinay Nair
@humblenair.bsky.social
Compchemist | Drug Discovery Researcher
All posts my own
All posts my own
Pinned
Vinay Nair
@humblenair.bsky.social
· Sep 21
Introducing myself to this platform! Hello everyone! I am a #compchem and #drugdiscovery researcher. I am currently doing an industry #postdoc at the UT MD Anderson Cancer Center in #houston #texas as part of a large team of drughunters prosecuting small molecule anti-cancer drug discovery programs
Reposted by Vinay Nair
Chai (2025) Letting Go of Pains and Other Dogmas | ChemMedChem e202500199 #PAINS #MedChem #cheminformatics #FreeAccess #chemsky 🧪
doi.org/10.1002/cmdc...
doi.org/10.1002/cmdc...
Letting Go of Pains and Other Dogmas
Drug discovery and development is cluttered with guidelines and dogmas masquerading as shortcuts to success. Yet, these often stifle creativity, hindering real breakthroughs. It is time to challenge ....
doi.org
September 23, 2025 at 6:56 AM
Chai (2025) Letting Go of Pains and Other Dogmas | ChemMedChem e202500199 #PAINS #MedChem #cheminformatics #FreeAccess #chemsky 🧪
doi.org/10.1002/cmdc...
doi.org/10.1002/cmdc...
Stared at the word "Strengths" for too long and now I think the word feels all weird.
May 27, 2025 at 5:56 PM
Stared at the word "Strengths" for too long and now I think the word feels all weird.
Hahahaha. I am my crystallographer's supplier.
A purrfectly normal envelope to have slid under my office door as a Crystallographer.
April 14, 2025 at 1:16 PM
Hahahaha. I am my crystallographer's supplier.
Was having a conversation with my manager about playing whack-a-mole with TKIs and cancer. Went complete smooth-brain and pronounced whack-a-mole like guacamole.
Guess, I'll have to relocate now.
Guess, I'll have to relocate now.
April 11, 2025 at 2:31 PM
Was having a conversation with my manager about playing whack-a-mole with TKIs and cancer. Went complete smooth-brain and pronounced whack-a-mole like guacamole.
Guess, I'll have to relocate now.
Guess, I'll have to relocate now.
Got excited for a second thinking I found a bug in #RDKit and that I could flag an issue on the repo.
Had a property with a value "10E-007" and mol.GetPropsAsDict() was converting it into a float '1e-06'. The wonderful folks have a flag autoConvertStrings that takes care of it.
#CompChemSky
Had a property with a value "10E-007" and mol.GetPropsAsDict() was converting it into a float '1e-06'. The wonderful folks have a flag autoConvertStrings that takes care of it.
#CompChemSky
April 10, 2025 at 4:24 PM
Got excited for a second thinking I found a bug in #RDKit and that I could flag an issue on the repo.
Had a property with a value "10E-007" and mol.GetPropsAsDict() was converting it into a float '1e-06'. The wonderful folks have a flag autoConvertStrings that takes care of it.
#CompChemSky
Had a property with a value "10E-007" and mol.GetPropsAsDict() was converting it into a float '1e-06'. The wonderful folks have a flag autoConvertStrings that takes care of it.
#CompChemSky
There is a non-zero probability that someday someone is going to put a gun to my head and ask me to use the lookup function in #Excel without referring to the documentation and I am one hundred percent certain that I am going to get shot.
April 1, 2025 at 7:08 PM
There is a non-zero probability that someday someone is going to put a gun to my head and ask me to use the lookup function in #Excel without referring to the documentation and I am one hundred percent certain that I am going to get shot.
What an absolutely lovely paper to read. And great use of AI with excellent decision making in the AI implementation and manual validation of the results.
:chef's-kiss:
:chef's-kiss:
AI-accelerated Nazca survey nearly doubles the number of known figurative geoglyphs and sheds light on their purpose | PNAS
It took nearly a century to discover a total of 430 figurative Nazca geoglyphs, which
offer significant insights into the ancient cultures at the N...
doi.org
March 28, 2025 at 10:54 AM
What an absolutely lovely paper to read. And great use of AI with excellent decision making in the AI implementation and manual validation of the results.
:chef's-kiss:
:chef's-kiss:
Reposted by Vinay Nair
Thousands of 3D protein structures locked up in big-pharma vaults will be used to create a new AI tool that won’t be open to academics.
www.nature.com/artic...
www.nature.com/artic...
AlphaFold is running out of data — so drug firms are building their own version
Nature - Thousands of 3D protein structures locked up in big-pharma vaults will be used to create a new AI tool that won’t be open to academics.
www.nature.com
March 27, 2025 at 8:51 PM
Thousands of 3D protein structures locked up in big-pharma vaults will be used to create a new AI tool that won’t be open to academics.
www.nature.com/artic...
www.nature.com/artic...
As someone in #CompChem, I concur. CSV is the 🐐
github.com
March 27, 2025 at 12:31 PM
As someone in #CompChem, I concur. CSV is the 🐐
Would buy the mug in a heartbeat if I could.
Take the User Survey on Statistics and Win
Statistics were recently redesigned. Share your feedback and enter into a drawing for a mug featuring the artwork of David S. Goodsell.
rutgers.ca1.qualtric...
Statistics were recently redesigned. Share your feedback and enter into a drawing for a mug featuring the artwork of David S. Goodsell.
rutgers.ca1.qualtric...
March 26, 2025 at 6:23 PM
Would buy the mug in a heartbeat if I could.
Reposted by Vinay Nair
New paper from our lab
A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and environmental target doi.org/10.1107/S205...
A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and environmental target doi.org/10.1107/S205...
A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and environmental target
A versatile construct was designed to improve the purification yield and facilitate structural studies of the ligand-binding domain of the pregnane X receptor.
doi.org
March 25, 2025 at 8:51 AM
New paper from our lab
A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and environmental target doi.org/10.1107/S205...
A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and environmental target doi.org/10.1107/S205...
I saw Vinay and my imposter complex fully kicked in and my first thought was 'Well, it was only a matter of time before they caught up to me. It was good while it lasted'.
And then I saw the Prasad. Thanks for the minor heart attack @upulie.bsky.social
And then I saw the Prasad. Thanks for the minor heart attack @upulie.bsky.social
Is anyone should have their degrees rescinded, it’s Vinay Prasad
March 15, 2025 at 3:43 AM
I saw Vinay and my imposter complex fully kicked in and my first thought was 'Well, it was only a matter of time before they caught up to me. It was good while it lasted'.
And then I saw the Prasad. Thanks for the minor heart attack @upulie.bsky.social
And then I saw the Prasad. Thanks for the minor heart attack @upulie.bsky.social
Reposted by Vinay Nair
Hi! We have posted videos for many lectures from the 2025 VWSCC. ORCA workshop vids are here & talks by A. Jain, J. Simons, F. Baletto, T. Carrington, N. Hoffman, S. Lehtola, F. Shakib, G. Miscione, C. Matta, V. Erastova. Enjoy! #chemsky #compuchemsky @vwscc.bsky.social zenodo.org/communities/...
Search Virtual Winter School on Computational Chemistry
zenodo.org
March 13, 2025 at 5:00 PM
Hi! We have posted videos for many lectures from the 2025 VWSCC. ORCA workshop vids are here & talks by A. Jain, J. Simons, F. Baletto, T. Carrington, N. Hoffman, S. Lehtola, F. Shakib, G. Miscione, C. Matta, V. Erastova. Enjoy! #chemsky #compuchemsky @vwscc.bsky.social zenodo.org/communities/...
Reposted by Vinay Nair
I kept chewing on this quote.
Most agree that a combined human/AI approach provides the most upside. I definitely prefer the use of "machine-in-the-loop" to describe it.
But, over time, will we be able to distinguish the work each does in a given project? How much does that matter?
(6/6) 🧪
Most agree that a combined human/AI approach provides the most upside. I definitely prefer the use of "machine-in-the-loop" to describe it.
But, over time, will we be able to distinguish the work each does in a given project? How much does that matter?
(6/6) 🧪
March 12, 2025 at 6:22 PM
I kept chewing on this quote.
Most agree that a combined human/AI approach provides the most upside. I definitely prefer the use of "machine-in-the-loop" to describe it.
But, over time, will we be able to distinguish the work each does in a given project? How much does that matter?
(6/6) 🧪
Most agree that a combined human/AI approach provides the most upside. I definitely prefer the use of "machine-in-the-loop" to describe it.
But, over time, will we be able to distinguish the work each does in a given project? How much does that matter?
(6/6) 🧪
Reposted by Vinay Nair
born too late to get a two Western blot Nature paper, born too early to be a science TikTokker, born just in time to start a postdoc during a global pandemic and look for faculty positions during a historic hiring freeze
March 10, 2025 at 4:32 PM
born too late to get a two Western blot Nature paper, born too early to be a science TikTokker, born just in time to start a postdoc during a global pandemic and look for faculty positions during a historic hiring freeze
Reposted by Vinay Nair
Hi network, I am looking for senior positions in computational and medicinal chemistry. If you need someone with a strong background in med chem who has contributed to multiple leads and clinical candidates and has hired and managed teams and built computational platforms, please reach out. Thanks!
February 27, 2025 at 1:33 AM
Hi network, I am looking for senior positions in computational and medicinal chemistry. If you need someone with a strong background in med chem who has contributed to multiple leads and clinical candidates and has hired and managed teams and built computational platforms, please reach out. Thanks!
Quantum Mechanics-Based Ranking of Predicted Proteolysis Targeting Chimeras-Mediated Ternary Complexes
Quantum Mechanics-Based Ranking of Predicted Proteolysis Targeting Chimeras-Mediated Ternary Complexes
Targeted protein degradation has become the most pursued alternative modality to small-molecule inhibition over the past decade. The traditional strategy of blocking protein activity by tightly bindin...
pubs.acs.org
February 25, 2025 at 1:15 PM
We’re #hiring!
@deepmirror.bsky.social is looking for a Molecular AI Engineer and a PhD Research Intern.
If you share our vision to empower scientists by bridging human brilliance and technology in the life sciences, we’d love to hear from you.
Please share or apply via the links below!
@deepmirror.bsky.social is looking for a Molecular AI Engineer and a PhD Research Intern.
If you share our vision to empower scientists by bridging human brilliance and technology in the life sciences, we’d love to hear from you.
Please share or apply via the links below!
February 21, 2025 at 2:27 PM
It's been three years already!
February 16, 2025 at 7:55 PM
It's been three years already!
Had Notepad++ hang on me for the first time. Usually it is because my dumb ass opened a humongous file by accident. Not this time. Going to just chalk it down to the week that was.
February 8, 2025 at 12:22 AM
Had Notepad++ hang on me for the first time. Usually it is because my dumb ass opened a humongous file by accident. Not this time. Going to just chalk it down to the week that was.
Reposted by Vinay Nair
If you work in drug discovery and you read one thing this weekend, make it this exceptional J Med Chem editorial. Hits on almost every blessed thing I’ve tweetorialized over the last several years.
Quantitation and Error Measurements in Dose–Response Curves
Quantitation and Error Measurements in Dose–Response Curves
Quantitation and Error Measurements in Dose–Response Curves
pubs.acs.org
January 31, 2025 at 6:30 PM
If you work in drug discovery and you read one thing this weekend, make it this exceptional J Med Chem editorial. Hits on almost every blessed thing I’ve tweetorialized over the last several years.
Quantitation and Error Measurements in Dose–Response Curves
Quantitation and Error Measurements in Dose–Response Curves
Reposted by Vinay Nair
This was interesting to skim over, will return for a proper read
h/t @humblenair.bsky.social
www.vatican.va/roman_curia/...
h/t @humblenair.bsky.social
www.vatican.va/roman_curia/...
Antiqua et nova. Note on the Relationship Between Artificial Intelligence and Human Intelligence (28 January 2025)
Antiqua et nova. Note on the Relationship Between Artificial Intelligence and Human Intelligence, 28 January 2025
www.vatican.va
January 31, 2025 at 1:39 PM
This was interesting to skim over, will return for a proper read
h/t @humblenair.bsky.social
www.vatican.va/roman_curia/...
h/t @humblenair.bsky.social
www.vatican.va/roman_curia/...
Reposted by Vinay Nair
If you wanted the United States to completely cede the biotech, agbiotech, and pharmaceutical sectors to Europe and Asia, this is exactly how you'd go about it.
January 23, 2025 at 12:20 AM
If you wanted the United States to completely cede the biotech, agbiotech, and pharmaceutical sectors to Europe and Asia, this is exactly how you'd go about it.
Reposted by Vinay Nair
The CCDC is running a free workshop on how to access their (beautifully curated) databases using Python in March. Possibly of interest to #ChemEd people - lots of discussions recently about where we can meaningfully teach coding. #ChemSky #iTeachChem www.ccdc.cam.ac.uk/community/ev...
Virtual Workshop: Search and Access Structural Chemistry Data With the CSD Python API | CCDC
www.ccdc.cam.ac.uk
January 22, 2025 at 9:33 AM
The CCDC is running a free workshop on how to access their (beautifully curated) databases using Python in March. Possibly of interest to #ChemEd people - lots of discussions recently about where we can meaningfully teach coding. #ChemSky #iTeachChem www.ccdc.cam.ac.uk/community/ev...