There are many AI tools for Cheminformatics and it takes a while to learn. Pat Walters has been practicing and teaching chemoinformatics and is a great resource. His GitHub page also has many tutorials. Worth a listen and read.
https://github.com/PatWalters/practical_cheminformatics_tutorials
Natural products have an interesting story. The story of Taxol or Paclitaxel is interesting from its discovery as a natural product extracted from the bark tree to use as a cancer therapeutic. This compound came out of a screening effort in 1962 and it took until 2001 to become the highest selling cancer therapeutic. Now,…
Reinforcement learning is a method that drives learning and memory in primitive species such as birds, humans and other living species to its use in machine learning. It is used to influence the behavior of us humans on social media to its use to train machines. The essential components were initiated by BF Skinner 20th…
Talk to knowledge graph – sparql-tool Use LLM.: Hallucinations (sometimes good for creativity), Outdated knowledge, no access to your data ( trained on public knowledge). Solutions: Fine tuning – retrain the model on domain data RAG – Search: look things up in real time. Claude code looks at searched doc. Vector embeddings: semantic similarity search…
Drug delivery to the human body is complicated business. It seems to the average consumer that they only have to take the pill and the API (Active pharmaceutical ingredient) magically does the work in the body. However, things are complicated when the API is not soluble. Drug delivery scientists spend significant amounts of time to…
I spent a Friday last week at the AWS AI League drug discovery challenge in Boston, and for a very short while I was first on the leaderboard. I finished outside the prizes, and the reason taught me a lot. It was an eye opener for AI use in drug discovery and development. The task:…
Kalin Klonchev – the winner of a competition for AI based data analysis from Broad in 2024 had also created a tool called DeepSpot. Worth looking at for spot analysis of H&E sections by converting a full H&E slide pictures to “spots” which are analyzed. Some good links: DeepSpot paper: https://www.medrxiv.org/content/10.1101/2025.02.09.25321567v1 DeepSpot GitHub repository: https://github.com/ratschlab/DeepSpot…
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