Docker · Drug discovery and cheminformatics

Predicts how small molecules bind to a protein with DiffDock, covering batch docking, pose ranking by confidence and checks on the results; not for binding affinity.

K-Dense-AI/scientific-agent-skills

Run DiffDock molecular docking via NVIDIA NIM to predict small-molecule binding poses against protein targets.

NVIDIA/skills

Generate novel drug-like molecules using the GenMol NIM microservice.

NVIDIA/skills

A skill your agent uses for MolMIM, NVIDIA's BioNeMo NIM microservice for small-molecule latent-space generation and optimization.

NVIDIA/skills

Use Boltz2 NIM for biomolecular structure prediction and binding affinity.

NVIDIA/skills