Manas Mahale
@manasmahale.bsky.social
Cheminformatics | ML | manasmahale.in
pksmart
PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules
pypi.org
November 24, 2024 at 1:51 AM
Reposted by Manas Mahale
✋
Great to see the communities re-forming!
Lately, on the side closer to cheminformatics, I've looked at the limits of predictive power of machine learning models
Great to see the communities re-forming!
Lately, on the side closer to cheminformatics, I've looked at the limits of predictive power of machine learning models
Are we fitting data or noise? Analysing the predictive power of commonly used datasets in drug-, materials-, and molecular-discovery - Faraday Discussions (RSC Publishing) DOI:10.1039/D4FD00091A
pubs.rsc.org
November 18, 2024 at 6:09 PM
✋
Great to see the communities re-forming!
Lately, on the side closer to cheminformatics, I've looked at the limits of predictive power of machine learning models
Great to see the communities re-forming!
Lately, on the side closer to cheminformatics, I've looked at the limits of predictive power of machine learning models
RDKit blog - The problem(s) with scaffold splits, part 1
I get a bit ranty… again.
greglandrum.github.io
November 18, 2024 at 6:26 PM
Yes, I began collecting various implementations of scaffold split, and there’s quite a variety of them. In general, your point that the scaffold split essentially resembles random sampling except in cases with clearly clustered data holds true when we examine those implementations.
November 18, 2024 at 6:23 PM
Yes, I began collecting various implementations of scaffold split, and there’s quite a variety of them. In general, your point that the scaffold split essentially resembles random sampling except in cases with clearly clustered data holds true when we examine those implementations.
Reposted by Manas Mahale
Analogue Split creates train-test sets with a fraction (γ) of activity cliffs—molecular pairs with high similarity (above a threshold, ω) but with different activity labels. Results are visualized for metrics like accuracy, precision, recall, and F1-score across γ.
github.com/Manas02/anal...
github.com/Manas02/anal...
GitHub - Manas02/analogue-split: pip install analoguesplit
pip install analoguesplit. Contribute to Manas02/analogue-split development by creating an account on GitHub.
github.com
November 18, 2024 at 2:48 PM
Analogue Split creates train-test sets with a fraction (γ) of activity cliffs—molecular pairs with high similarity (above a threshold, ω) but with different activity labels. Results are visualized for metrics like accuracy, precision, recall, and F1-score across γ.
github.com/Manas02/anal...
github.com/Manas02/anal...
Analogue Split creates train-test sets with a fraction (γ) of activity cliffs—molecular pairs with high similarity (above a threshold, ω) but with different activity labels. Results are visualized for metrics like accuracy, precision, recall, and F1-score across γ.
github.com/Manas02/anal...
github.com/Manas02/anal...
GitHub - Manas02/analogue-split: pip install analoguesplit
pip install analoguesplit. Contribute to Manas02/analogue-split development by creating an account on GitHub.
github.com
November 18, 2024 at 2:48 PM
Analogue Split creates train-test sets with a fraction (γ) of activity cliffs—molecular pairs with high similarity (above a threshold, ω) but with different activity labels. Results are visualized for metrics like accuracy, precision, recall, and F1-score across γ.
github.com/Manas02/anal...
github.com/Manas02/anal...
AndyGoesBsky.blogspot.com
November 18, 2024 at 2:02 PM
Thanks for this !
November 17, 2024 at 7:41 AM
Thanks for this !