Скачать или смотреть Introduction to Core-Based SAR in DataWarrior (part 7)

In this episode, we explore how to perform core-based Structure-Activity Relationship (SAR) analysis using DataWarrior.
We will try to:
• Generate a small compound dataset
• Identify common scaffolds and R-groups
• Visualize how structural changes affect biological activity
• Use ChEMBL integration to find similar compounds
• Generate a novel compound and insights that could guide the design of new molecules
In DataWarrior core-based SAR analysis can compare compound-level activity values across sets of molecules sharing the same core scaffold to infer how R-group variations influence activity. The activity isn’t projected onto each R-group; instead, you interactively analyze correlations between R-groups and biological potency or other parameters. To estimate how each R-group contributes to activity, several methods could be used, like statistical modeling or others, but to the best of my knowledge, this is not implemented yet in DataWarrior.

⚠️ Disclaimer: Please note that some of the visuals are AI-generated and simplified for illustrative purposes only. They may not accurately reflect the true scientific details or complexities of the subject. It should be clear from the video that some images are cartoon-like and not scientifically accurate, but I wanted to point this out explicitly to avoid any potential confusion.

🔗 Get the DataWarrior package for Linux, Mac, or Windows: https://openmolecules.org/datawarrior...

🤖🎙️🌀 Narrated with Chatterbox TTS, an AI voice model built in Python and custom-tuned on my own voice, adding a slightly robotic twist to real science stories❗

#DataViz #DrugDiscovery #Chemistry