On the generalization and usability of cofolding models for GPCR drug discovery.

Lichirui Zhang¹, Richard A Friesner², Edward B Miller¹, João P Glm Rodrigues³

¹Schrödinger, Inc., New York, NY, USA, 1540 Broadway, 24th Floor, NY 10036.

²Department of Chemistry, Columbia University, New York, USA, 3000 Broadway, New York, NY 10036.

³Schrödinger, Inc., New York, NY, USA, 1540 Broadway, 24th Floor, NY 10036. joao.rodrigues@schrodinger.com.

PubMed DOI

Abstract

The generalizability of co-folding models for protein-ligand structure prediction remains unclear. Here, we benchmark Boltz, a state-of-the-art co-folding model, using a curated set of ligand-bound human G protein-coupled receptors (GPCRs) from families unseen during training. We show that while Boltz generally predicts receptor backbones accurately, ligand poses can contain significant errors tha…

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