With the OpenAI Foundation, OpenADMET will build open transporter and permeability data to predict blood-brain barrier penetration.
By Pat Walters. Read the full post on the OpenADMET blog.
News
Mapping Transporters and Blood-Brain Barrier Penetration with the OpenAI Foundation
A Year (plus) of DiffUSE
The first year of DiffUSE shows that data collection, modeling and encoding have to develop together.
By Stephanie Wankowicz. Read the full post on the Prism blog.
Coffee is for Closers: making Mac1 diffuse scattering reproducible
Once humidity, radiation damage and crystal size are controlled, Mac1 diffuse maps from CHESS and ALS agree as well as the noise allows.
By Kara Zielinski. Read the full post on the Prism blog.
The Tortured Proteins Department, Episode 17
Episode 17: State of Decay
We talk about a big travel month (including Stephanie winning the George Sheldrick Award for Structural Science), federal funding in light of the upcoming turnover of US political representation, pre-prints, and the use of AI with agentic workflows for science and LLMs for writing.
News Links:
- Derek Lowe’s Blog: The Assault On Science Funding Continues
- Senate votes to block rule giving White House more control over research
- Estimating global article processing charges paid to 14 publishers for open access between 2019 and 2025
Preprints/Blogs:
- Atomic modeling of radiation damage in cryoelectron microscopy datasets
- Dynamic view of an allosteric intermediate in a positively cooperative dimer
- Incidental conformational switching in an allosteric enzyme
- Anthropic Protein Design Prompts
-
The Rise of Large Language Models and the Direction and Impact of US Federal Research Funding
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- Apple Podcasts
Don't Look Back in Error: What we learned predicting PXR induction (Part I)
The top PXR induction models all failed on the same activity cliffs, which hints at a ceiling for ligand-based methods.
By Maria Castellanos, Jon Swain and Hugo MacDermott-Opeskin. Read the full post on the OpenADMET blog.
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