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Augmenting drug discovery with machine-driven superintelligence.
In 2001, mapping frontier orbitals meant long compute queues and licensed codes.
Today in our blog, Wei Liang Quek re-creates those same DFT studies; not as nostalgia, but as proof of how modern quantum workflows are now accessible to everyone.
Today in our blog, Wei Liang Quek re-creates those same DFT studies; not as nostalgia, but as proof of how modern quantum workflows are now accessible to everyone.
October 23, 2025 at 8:38 AM
In 2001, mapping frontier orbitals meant long compute queues and licensed codes.
Today in our blog, Wei Liang Quek re-creates those same DFT studies; not as nostalgia, but as proof of how modern quantum workflows are now accessible to everyone.
Today in our blog, Wei Liang Quek re-creates those same DFT studies; not as nostalgia, but as proof of how modern quantum workflows are now accessible to everyone.
“When students in developing countries can run virtual screens or predict ADMET profiles on a cloud platform as easily as they perform lab experiments, science truly becomes inclusive.”
That vision is what drives Dr. Pornchai Rojsitthisak at Chulalongkorn University.
That vision is what drives Dr. Pornchai Rojsitthisak at Chulalongkorn University.
October 15, 2025 at 8:52 AM
“When students in developing countries can run virtual screens or predict ADMET profiles on a cloud platform as easily as they perform lab experiments, science truly becomes inclusive.”
That vision is what drives Dr. Pornchai Rojsitthisak at Chulalongkorn University.
That vision is what drives Dr. Pornchai Rojsitthisak at Chulalongkorn University.
What does your morning coffee look like at the quantum level? ☕️
Forget latte art, this is caffeine as seen by a computational chemist.
Forget latte art, this is caffeine as seen by a computational chemist.
October 7, 2025 at 7:18 AM
What does your morning coffee look like at the quantum level? ☕️
Forget latte art, this is caffeine as seen by a computational chemist.
Forget latte art, this is caffeine as seen by a computational chemist.
"From the vantage point of a medicinal chemist with no formal background in computation, it’s astonishing how much computational methods have transformed the way we peer into protein–ligand interactions.
September 30, 2025 at 8:18 AM
"From the vantage point of a medicinal chemist with no formal background in computation, it’s astonishing how much computational methods have transformed the way we peer into protein–ligand interactions.
What if the “hill” that stops your covalent drug from working is higher, or lower, than you think?
For drug designers, the inactivation rate (the reaction rate at which a covalent bond forms and silences the target protein) is a property that would be useful to know but is difficult to predict.
For drug designers, the inactivation rate (the reaction rate at which a covalent bond forms and silences the target protein) is a property that would be useful to know but is difficult to predict.
September 25, 2025 at 9:38 AM
What if the “hill” that stops your covalent drug from working is higher, or lower, than you think?
For drug designers, the inactivation rate (the reaction rate at which a covalent bond forms and silences the target protein) is a property that would be useful to know but is difficult to predict.
For drug designers, the inactivation rate (the reaction rate at which a covalent bond forms and silences the target protein) is a property that would be useful to know but is difficult to predict.
If someone told you they could hand you compounds 5–8x more likely to be active than if you blindly high-throughput screened… you’d probably take them up on that.
If they then said you could do it for free, in minutes, with no lab time wasted; you’d definitely try it.
If they then said you could do it for free, in minutes, with no lab time wasted; you’d definitely try it.
September 11, 2025 at 9:38 AM
If someone told you they could hand you compounds 5–8x more likely to be active than if you blindly high-throughput screened… you’d probably take them up on that.
If they then said you could do it for free, in minutes, with no lab time wasted; you’d definitely try it.
If they then said you could do it for free, in minutes, with no lab time wasted; you’d definitely try it.
Not all structure generators are equal.
When you get a virtual library in hand, it’s easy to forget that the method used to generate those structures heavily biases what ends up in your assay plates. Here are the trade-offs:
When you get a virtual library in hand, it’s easy to forget that the method used to generate those structures heavily biases what ends up in your assay plates. Here are the trade-offs:
September 10, 2025 at 9:52 AM
Not all structure generators are equal.
When you get a virtual library in hand, it’s easy to forget that the method used to generate those structures heavily biases what ends up in your assay plates. Here are the trade-offs:
When you get a virtual library in hand, it’s easy to forget that the method used to generate those structures heavily biases what ends up in your assay plates. Here are the trade-offs:
8 free Python hacks every chemist can try, compiled by one of our favorite computational chemists Sharon Lam.
September 9, 2025 at 8:18 AM
8 free Python hacks every chemist can try, compiled by one of our favorite computational chemists Sharon Lam.
Researchers have recently published a crystallized structure of the Rec2 Domain from G. stearothermophilus Cas9.
September 4, 2025 at 9:38 AM
Researchers have recently published a crystallized structure of the Rec2 Domain from G. stearothermophilus Cas9.
What if we could control how efficiently plants use water? The Abscisic Acid (ABA) Receptor, RCSB's September Molecule of the Month, could allow us to do just that.
September 3, 2025 at 9:52 AM
What if we could control how efficiently plants use water? The Abscisic Acid (ABA) Receptor, RCSB's September Molecule of the Month, could allow us to do just that.
In practice people take confidence intervals to mean: "The line's probably in here mate". This is technically not quite correct, and if you say this to a statistician they will be sad.
September 2, 2025 at 8:18 AM
In practice people take confidence intervals to mean: "The line's probably in here mate". This is technically not quite correct, and if you say this to a statistician they will be sad.