Adam Pecina
@adampecina.bsky.social
Computational Chemist | Researcher at IOCB Prague 🇨🇿
I specialize in quantum chemistry and computational drug design. Alumnus of Charles University & Palacký University. Former postdoc at the Italian Institute of Technology & Marie Curie (IF) Fellow.
I specialize in quantum chemistry and computational drug design. Alumnus of Charles University & Palacký University. Former postdoc at the Italian Institute of Technology & Marie Curie (IF) Fellow.
Interesting graph, @lindorfflarsen.bsky.social! I guess what is not captured here are the potential revenues from successful exits of university spin-offs. I would assume universities usually keep some equity in those companies, right? Are there any data on equity shares of Universities?
September 15, 2025 at 10:58 AM
Interesting graph, @lindorfflarsen.bsky.social! I guess what is not captured here are the potential revenues from successful exits of university spin-offs. I would assume universities usually keep some equity in those companies, right? Are there any data on equity shares of Universities?
You are greatly missed here Oles! Hope all went well on your side and meet you next time!
September 8, 2025 at 7:36 PM
You are greatly missed here Oles! Hope all went well on your side and meet you next time!
(5/5) This work wouldn’t be possible without all incredible coauthors from indust&acad.
Thank you Christian Kramer, @jchodera.bsky.social , Kelly Damm-Ganamet, @bmix.bsky.social, Judith Günther, Uta Lessel, Richard Lewis, David Mobley, Eva Nittinger, @mattschap.bsky.social & @wpwalters.bsky.social!
Thank you Christian Kramer, @jchodera.bsky.social , Kelly Damm-Ganamet, @bmix.bsky.social, Judith Günther, Uta Lessel, Richard Lewis, David Mobley, Eva Nittinger, @mattschap.bsky.social & @wpwalters.bsky.social!
March 12, 2025 at 2:49 PM
(5/5) This work wouldn’t be possible without all incredible coauthors from indust&acad.
Thank you Christian Kramer, @jchodera.bsky.social , Kelly Damm-Ganamet, @bmix.bsky.social, Judith Günther, Uta Lessel, Richard Lewis, David Mobley, Eva Nittinger, @mattschap.bsky.social & @wpwalters.bsky.social!
Thank you Christian Kramer, @jchodera.bsky.social , Kelly Damm-Ganamet, @bmix.bsky.social, Judith Günther, Uta Lessel, Richard Lewis, David Mobley, Eva Nittinger, @mattschap.bsky.social & @wpwalters.bsky.social!
(4/5) How do we push the field forward?
We need long-term, systematic benchmarking efforts with:
🔹 High-quality, unbiased datasets
🔹 Cross-industry collaboration
🔹 Open scientific discussions
Only then can we improve pose & activity prediction reliability in #SBDD!
#compchem #benchmarking
We need long-term, systematic benchmarking efforts with:
🔹 High-quality, unbiased datasets
🔹 Cross-industry collaboration
🔹 Open scientific discussions
Only then can we improve pose & activity prediction reliability in #SBDD!
#compchem #benchmarking
March 12, 2025 at 2:43 PM
(4/5) How do we push the field forward?
We need long-term, systematic benchmarking efforts with:
🔹 High-quality, unbiased datasets
🔹 Cross-industry collaboration
🔹 Open scientific discussions
Only then can we improve pose & activity prediction reliability in #SBDD!
#compchem #benchmarking
We need long-term, systematic benchmarking efforts with:
🔹 High-quality, unbiased datasets
🔹 Cross-industry collaboration
🔹 Open scientific discussions
Only then can we improve pose & activity prediction reliability in #SBDD!
#compchem #benchmarking
(3/5) Current pose- and activity- prediction benchmarks fall short.
Many datasets are biased, lack experimental validation, or fail to challenge methods properly. Blinded benchmarks ensure real-world performance, avoiding overfitting to known data.
#Benchmarking #compchem #cadd
Many datasets are biased, lack experimental validation, or fail to challenge methods properly. Blinded benchmarks ensure real-world performance, avoiding overfitting to known data.
#Benchmarking #compchem #cadd
March 12, 2025 at 2:42 PM
(3/5) Current pose- and activity- prediction benchmarks fall short.
Many datasets are biased, lack experimental validation, or fail to challenge methods properly. Blinded benchmarks ensure real-world performance, avoiding overfitting to known data.
#Benchmarking #compchem #cadd
Many datasets are biased, lack experimental validation, or fail to challenge methods properly. Blinded benchmarks ensure real-world performance, avoiding overfitting to known data.
#Benchmarking #compchem #cadd
(2/5) What makes an effective benchmark?
✅ Diverse datasets: drug-like molecules, hard targets, challenging interactions
✅ High-quality structures: clear density, reliable poses
✅ Robust affinity data: consistent Kd/Ki values
✅ Blinded validation: unbiased assessment
#compchem #benchmarking #cadd
✅ Diverse datasets: drug-like molecules, hard targets, challenging interactions
✅ High-quality structures: clear density, reliable poses
✅ Robust affinity data: consistent Kd/Ki values
✅ Blinded validation: unbiased assessment
#compchem #benchmarking #cadd
March 12, 2025 at 2:41 PM
(2/5) What makes an effective benchmark?
✅ Diverse datasets: drug-like molecules, hard targets, challenging interactions
✅ High-quality structures: clear density, reliable poses
✅ Robust affinity data: consistent Kd/Ki values
✅ Blinded validation: unbiased assessment
#compchem #benchmarking #cadd
✅ Diverse datasets: drug-like molecules, hard targets, challenging interactions
✅ High-quality structures: clear density, reliable poses
✅ Robust affinity data: consistent Kd/Ki values
✅ Blinded validation: unbiased assessment
#compchem #benchmarking #cadd
🧵👇(1/5) Why does SBDD need better benchmarking?
Binding pose & activity predictions remain inconsistent, limiting drug discovery progress. A key issue? No standardized, widely accepted benchmark like CASP for protein structure prediction.
#Benchmarking #CADD #compchem
Binding pose & activity predictions remain inconsistent, limiting drug discovery progress. A key issue? No standardized, widely accepted benchmark like CASP for protein structure prediction.
#Benchmarking #CADD #compchem
March 12, 2025 at 2:39 PM
🧵👇(1/5) Why does SBDD need better benchmarking?
Binding pose & activity predictions remain inconsistent, limiting drug discovery progress. A key issue? No standardized, widely accepted benchmark like CASP for protein structure prediction.
#Benchmarking #CADD #compchem
Binding pose & activity predictions remain inconsistent, limiting drug discovery progress. A key issue? No standardized, widely accepted benchmark like CASP for protein structure prediction.
#Benchmarking #CADD #compchem