NVIDIA AI Platform · Drug discovery and cheminformatics

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

Continue KERMT pretraining on a custom SMILES corpus with a groverbase, cmim, or hybrid checkpoint.

NVIDIA/skills

Extract per-molecule embeddings from any encoder-bearing KERMT checkpoint.

NVIDIA/skills

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

NVIDIA/skills

A skill your agent uses when writing or debugging nvMolKit Python code for GPU-accelerated RDKit fingerprints, similarity, conformers, clustering, and molecular searches.

NVIDIA/skills

NOTE: molecule and target inputs and your NGCAPIKEY are transmitted to external NVIDIA-hosted API endpoints on every call.

NVIDIA/skills

Use Boltz2 NIM for biomolecular structure prediction and binding affinity.

NVIDIA/skills