Skill UI

Retrieve AlphaFold’s AI-predicted protein models via UniProt IDs, download CIF/PDB coordinates, inspect confidence metrics, and feed them into structural analysis or drug-discovery pipelines.

DiffDock uses diffusion-based deep learning to predict protein-ligand binding poses, confidence, and batch virtual screening workflows for structure-based drug design.

Combines ESM3 and ESM C protein language models to generate sequences, predict structures, condition functions, and extract embeddings via local or Forge API inference for protein design and engineering workflows.

DiffDock is a cutting-edge deep learning tool leveraging diffusion models to predict the 3D binding poses of small molecule ligands to protein targets. It supports structure-based drug discovery, enabling single-complex docking, batch virtual screening, and lead optimization. Users can input protein structures (PDB) or sequences, along with diverse ligand formats (SMILES, SDF, MOL2). The tool outputs predicted poses and confidence scores, making it crucial for identifying potential drug candidates, though it does not predict binding affinity.

The ESM skill provides comprehensive tools for computational biology, leveraging ESM3 and ESM-C models. It enables sophisticated protein sequence generation, structure prediction (sequence to 3D structure), inverse folding (structure to sequence design), and generating function-conditioned proteins. Use it for de novo protein design, feature embedding, and advanced structural analysis in bioinformatics workflows.