Practical Cheminformatics Index - Practical Cheminformatics - https://patwalters.github.io/
patwalters.github.io · 2,638 words · saved by 1 readers
Unified index of posts from Blogger and GitHub Pages.
Unified index of posts from Blogger and GitHub Pages . Total posts: 87 Generated on 2026-04-11. Date Title Source Keywords Description 2026-02-07 AI in Drug Discovery - Please Stop Fishing in the Bathtub! GitHub AI, Drug Discovery, Benchmarking Critiques the misuse of the DUD-E dataset for validating machine learning models, arguing that models often “cheat” by recognizing simple chemical patterns rather than actual protein-ligand interactions. 2026-01-17 Practical Cheminformatics with Marimo GitHub Marimo, Jupyter, Python, Visualization Introduces Marimo, a reactive Python notebook, as a supe
saved by
related reading
- prompts/prompts/multi_target_binder_design_prompt.md · Anthropic/claude-protein-binder-design at mainhuggingface.co
- The ML drug discovery startup trying really, really hard to not cheat (Leash Bio)owlposting.com
- Gap Mapgap-map.org
- OpenBio - Cursor for Biology | AI-Powered Research Platformopenbio.tech
- Claude Science (beta) | Claude by Anthropicclaude.com
- We Need Better Benchmarks for Machine Learning in Drug Discoverypracticalcheminformatics.blogspot.com
- Making Claude a chemist \ Anthropicanthropic.com
- TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discoveryarxiv.org
- zjunlp/Mol-Instructions · Datasets at Hugging Facehuggingface.co
- Quantum Chemistry in Drug Discovery | Rowanrowansci.com
- the drug landscapegenome-browser-eight.vercel.app
- ToolUniverse — Scientific Tools for AI Scientistsaiscientist.tools