Ahmet Sarigun
@asarigun.bsky.social
curious explorer - https://asarigun.github.io/
Pinned
Ahmet Sarigun
@asarigun.bsky.social
· Jun 26
I'm excited to share our new preprint: PocketVina — a fast, scalable, and accurate multi-pocket molecular docking method.
Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating...
Thread - (1/n)
Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating...
Thread - (1/n)
Reposted by Ahmet Sarigun
With the release of Boltz 2, is there already a review comparing the efficiency of different (new) docking tools? (I’ve already tried Pocket Vina, which is actually quite good for high-throughput)
August 31, 2025 at 12:08 PM
With the release of Boltz 2, is there already a review comparing the efficiency of different (new) docking tools? (I’ve already tried Pocket Vina, which is actually quite good for high-throughput)
Reposted by Ahmet Sarigun
Nearly 50 new cancer drugs are approved each year – but which one fits which patient?
At the #mdcBerlin, @al2na.bsky.social’s team built Flexynesis, a deep learning toolkit to guide precision cancer care.
Learn more:
👉 www.mdc-berlin.de/news/press/u... 👈
At the #mdcBerlin, @al2na.bsky.social’s team built Flexynesis, a deep learning toolkit to guide precision cancer care.
Learn more:
👉 www.mdc-berlin.de/news/press/u... 👈
September 12, 2025 at 11:00 AM
Nearly 50 new cancer drugs are approved each year – but which one fits which patient?
At the #mdcBerlin, @al2na.bsky.social’s team built Flexynesis, a deep learning toolkit to guide precision cancer care.
Learn more:
👉 www.mdc-berlin.de/news/press/u... 👈
At the #mdcBerlin, @al2na.bsky.social’s team built Flexynesis, a deep learning toolkit to guide precision cancer care.
Learn more:
👉 www.mdc-berlin.de/news/press/u... 👈
Reposted by Ahmet Sarigun
is this how small molecules bind?? 😼
July 13, 2025 at 3:40 AM
is this how small molecules bind?? 😼
Reposted by Ahmet Sarigun
🚀 GPU-accelerated docking to P2Rank-predicted pockets
I'm excited to share our new preprint: PocketVina — a fast, scalable, and accurate multi-pocket molecular docking method.
Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating...
Thread - (1/n)
Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating...
Thread - (1/n)
June 27, 2025 at 7:25 AM
🚀 GPU-accelerated docking to P2Rank-predicted pockets
I'm excited to share our new preprint: PocketVina — a fast, scalable, and accurate multi-pocket molecular docking method.
Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating...
Thread - (1/n)
Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating...
Thread - (1/n)
June 26, 2025 at 11:12 AM
I'm excited to share our new preprint: PocketVina — a fast, scalable, and accurate multi-pocket molecular docking method.
Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating...
Thread - (1/n)
Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating...
Thread - (1/n)
Reposted by Ahmet Sarigun
We're changing the field of #compchem by creating free and open-source software for performing alchemical free energy calculations. Our flagship protocol calculates relative binding free energies of protein-ligand systems. Try it out in your browser: colab.research.google.com/github/OpenF...
February 4, 2025 at 2:46 PM
We're changing the field of #compchem by creating free and open-source software for performing alchemical free energy calculations. Our flagship protocol calculates relative binding free energies of protein-ligand systems. Try it out in your browser: colab.research.google.com/github/OpenF...
Reposted by Ahmet Sarigun
Join us to connect with the vibrant #singlecell community.
📢Register for the #ISCO'25 Conference "Innovations in #SingleCell #OMICS" in Berlin!
🗓️ 12-13 May 2025
🎤 Fantastic Keynote and Invited Speakers
🫵🏿 Many slots for talks: submit your abstract
🔗http://isco-conference.eu
Please spread the word!
📢Register for the #ISCO'25 Conference "Innovations in #SingleCell #OMICS" in Berlin!
🗓️ 12-13 May 2025
🎤 Fantastic Keynote and Invited Speakers
🫵🏿 Many slots for talks: submit your abstract
🔗http://isco-conference.eu
Please spread the word!
January 31, 2025 at 10:29 AM
Join us to connect with the vibrant #singlecell community.
📢Register for the #ISCO'25 Conference "Innovations in #SingleCell #OMICS" in Berlin!
🗓️ 12-13 May 2025
🎤 Fantastic Keynote and Invited Speakers
🫵🏿 Many slots for talks: submit your abstract
🔗http://isco-conference.eu
Please spread the word!
📢Register for the #ISCO'25 Conference "Innovations in #SingleCell #OMICS" in Berlin!
🗓️ 12-13 May 2025
🎤 Fantastic Keynote and Invited Speakers
🫵🏿 Many slots for talks: submit your abstract
🔗http://isco-conference.eu
Please spread the word!
Reposted by Ahmet Sarigun
1/4 🧵 Preprint alert: In "Metrics Matter: Why We Need to Stop Using Silhouette in #SingleCell #Benchmarking," we reveal critical flaws in common #Evaluation metrics for #Integration and propose robust alternatives. @uweohler.bsky.social
www.biorxiv.org/content/10.1...
www.biorxiv.org/content/10.1...
Metrics Matter: Why We Need to Stop Using Silhouette in Single-Cell Benchmarking
Current-day single-cell studies comprise complex data sets affected by nested batch effects caused by technical and biological factors, relying on advanced integration methods. Silhouette is an establ...
www.biorxiv.org
January 24, 2025 at 5:49 PM
1/4 🧵 Preprint alert: In "Metrics Matter: Why We Need to Stop Using Silhouette in #SingleCell #Benchmarking," we reveal critical flaws in common #Evaluation metrics for #Integration and propose robust alternatives. @uweohler.bsky.social
www.biorxiv.org/content/10.1...
www.biorxiv.org/content/10.1...