Small molecules

Generate and optimise drug-like molecules from a seed.

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Abstract 3D render of a bead-chain double helix in blue, green and amber, against a dark blue ground

Models in this category

MolMIM

Generates small molecules close to a seed molecule and optimises them for a property — QED or penalised logP — while keeping a minimum similarity to the seed.

Takes

Seed molecule (SMILES)

Returns

Molecules (SMILES)

Per job

1–100 molecules · CMA-ES, SGA, greedy or random search · minimum similarity 0–1

Availability

Research Preview only, for testing. NVIDIA licenses MolMIM for research and development only, so it is not part of paid plans.

Built · served by

NVIDIA · NVIDIA BioNeMo NIM

Reference

Model card ↗

GenMol

Completes a SMILES seed or a masked SAFE fragment sequence into new, valid molecules by masked diffusion, and ranks them by QED or LogP.

Takes

SMILES, or a SAFE sequence with a mask

Returns

Ranked molecules (JSON)

Per job

1–1,000 molecules

Ranking

QED 0–1, or LogP