From Agentic Cheminformatics to Walking Inside the Binding Pocket

Google DeepMind recently published work on agentic cheminformatics with Google Antigravity — Cheminformatics Skills that accelerate drug discovery workflows, search compounds, and propose novel rigidified macrocycles. Read it and one thing becomes obvious: the design layer of structural science is being automated at speed.

Here's the quieter question. When an agent hands you a proposed macrocycle, what does it actually look like? Where does it bind? Which residues line the pocket? How far apart are the two atoms you're worried about?

Most of us answer that on a flat screen, rotating a structure with a mouse, squinting at depth cues that 2D rendering was never designed to give.

The gap between compute and comprehension

Structural biology has never had more data. RCSB PDB, UniProtKB, AlphaFold DB, SWISS-MODEL, PDBe — the repositories are deep, and the models are getting better.…