Add hydrogen with user defined pH from python #openbabel #cheminformatics iwatobipen.wordpress.com/2024/05/14/add…

New PhD and Postdoctoral positions in the group, #hiring for Machine Learning and AI for Drug Discovery. Know anyone who might be interested? #drugdiscovery #ML #cheminformatics #computationalchemistry #computationalbiology
👇
coddia.uniwa.gr/recruitment/

Might be of some use and interest to those interested in working on Molecular Networks.
pypi.org/project/molecu…
Comments and suggestions are welcome !

#cheminformatics

Me learning to use Kedro, a software platform NO ONE I know uses. #Kedro #DataScientist #ChemInformatics #AlwaysLearning

Are you interested in learning how to convert images to chemical structures directly in your clipboard? Join my talk at the Cambridge Cheminformatics Meeting today at 16:00 UK time (cam-ac-uk.zoom.us/meeting/regist…), where I'll explain how the Clipboard-to-SMILES-Converter was build.

Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/ac…

Breakthrough Model Decoding New Medicine 💊

Imagine a world where creating new medicines is easy, that's what scientists at Chapman University have done, drugs to treat diseases.

Using bioinformatics and cheminformatics: the well-known 'Encoder-Decoder Transformer…

I've added four new tutorials to the 'Fundamentals' section of 'Practical Cheminformatics Tutorials', bringing the total number of Jupyter notebooks to 28.

All the tutorials can be run on Google Colab without installing any software locally.

github.com/PatWalters/pra…

📢 Call for Papers Alert! AI in the Life Sciences is thrilled to announce the Call for Papers for 2024!

🚀 We're eagerly anticipating your insightful submissions!

🔗 Check out the details and submit your work at: bit.ly/3FcBwNz

#CallForPapers #AI #cheminformatics #chemtwitter

Super Excited to present my poster'E34' today for #IBRO2023 IBRO - International Brain Research Organization in GRANADA💫 if you are interested in #OMICS & #Cheminformatics approach, come and visit my poster!

Delighted to be presenting my work which combines web scraping and cheminformatics for oral drug product development at the Science Foundation Ireland IrishResearchCouncil Summit 2023! UCC Pharmacy School Brendan Griffin Patrick O'Dwyer Harriet Bennett-Lenane

Predicting molecular activity with XGBoost. 📊🧪
Study on feature importance, highlighting the need for expert interpretation. Hyperparameter optimization is crucial. Valuable guidelines for #cheminformatics practitioners. #ML

Paper: link.springer.com/article/10.118…

Excited to introduce a new molecule and reaction encoding format, blending the best of #SMILES & #MOL ! This approach promises enhanced data storage, speed, & interoperability in #cheminformatics . pubs.acs.org/doi/10.1021/ac…

創薬化学者の暗黙知を指標へと明示化する試み。半年前の論文に今気づいて興味を持ちました。使ってみたいが私では技術が足りない…
github.com/microsoft/mols…
Practical CheminformaticsのPat Waltersさんの検証結果です。 practicalcheminformatics.blogspot.com/2023/04/gettin…

PREFER, a Python-based framework powered by AutoSklearn, assists molecular property prediction. Effortlessly compare diverse representations and ML models for accelerated discovery. Open-source on GitHub. 🧪🔬 #Cheminformatics #ML

Details: pubs.acs.org/doi/full/10.10…

A new post at Practical Cheminformatics, 'AI in Drug Discovery - A Highly Opinionated Literature Review (Part III)'. Following up on parts I and II, the third post in the series is a collection of review articles published in 2023 that I found helpful.
practicalcheminformatics.blogspot.com/2024/01/ai-in-…

COMP CHEM:
This failed so I tried again and gave Devin some actual guidance for where to get the data from (i think the most challenging part)

so far it is doing much better!

so let's see, if #Devin can do #cheminformatics
🧵🧵

🎉Thrilled to announce our new publication 'One chiral fingerprint to find them all' by Markus Orsi and Jean-Louis Reymond in Journal of Cheminformatics!
👉🏽Read it here:
jcheminf.biomedcentral.com/articles/10.11…
DCBPunibern
Reymond Group
Universität Bern
#cheminformatics #fingerprint #map4c #stereochemistry #chemtwitter

Excited to announce our new R package, PubChemR, now available on CRAN! Access 'PubChem' database with ease: search compounds, download data, and use the PUG RESTful API. Perfect for integrating chemical data into bioinformatics and cheminformatics workflows. #RStats #DataScience …

The Flexible Scaffold-based Cheminformatics Approach (FSCA) work Cell is a collaboration between our lab, Jianjun Cheng, and Prof. Eric Xu at SIMM.