Tagir Akhmetshin
@tagirshin.bsky.social
PhD in #chemoinformatics & Chemoinformatics data engineer @ Qubit Pharmaceuticals #compchem #ML (My Views)
Reposted by Tagir Akhmetshin
Check out our pre-print on an interpretable ML pipeline using a Wasserstein Autoencoder & Generative Topographic Mapping for designing anti-biofilm peptides. Experimentally validated peptides show up to 10x improved IC50 against MRSA biofilms vs. reference standards. More soon! #peptides #AMPs
Design of highly potent anti-biofilm, antimicrobial peptides using explainable artificial intelligence https://www.biorxiv.org/content/10.1101/2024.11.17.622654v1
Design of highly potent anti-biofilm, antimicrobial peptides using explainable artificial intelligence https://www.biorxiv.org/content/10.1101/2024.11.17.622654v1
Antimicrobial peptides have emerged as a potential alternative to traditional small molecule antibio
www.biorxiv.org
December 7, 2024 at 11:03 AM
Reposted by Tagir Akhmetshin
There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky
greglandrum.github.io/rdkit-blog/p...
#ChemSky
Introducing Synthon Searching – RDKit blog
Searching unreasonably large chemical spaces in reasonable amounts of time.
greglandrum.github.io
December 3, 2024 at 7:21 AM
There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky
greglandrum.github.io/rdkit-blog/p...
#ChemSky
Reposted by Tagir Akhmetshin
Here's a Cheminformatics Starter
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
November 17, 2024 at 4:43 AM
Here's a Cheminformatics Starter
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
Reposted by Tagir Akhmetshin
The first paper from the Small Molecule Steering Committee at Polaris introduced practical guidelines for method comparison in ML-driven drug discovery.
We'll be discussing this live on Dec 5th from 11 - 12 PM ET.
Join the convo: portal.valencelabs.com/events/post/...
We'll be discussing this live on Dec 5th from 11 - 12 PM ET.
Join the convo: portal.valencelabs.com/events/post/...
November 25, 2024 at 5:07 PM
The first paper from the Small Molecule Steering Committee at Polaris introduced practical guidelines for method comparison in ML-driven drug discovery.
We'll be discussing this live on Dec 5th from 11 - 12 PM ET.
Join the convo: portal.valencelabs.com/events/post/...
We'll be discussing this live on Dec 5th from 11 - 12 PM ET.
Join the convo: portal.valencelabs.com/events/post/...