Build A Generative Virtual Screening Pipeline Model by NVIDIA

nvidia/Build A Generative Virtual Screening Pipeline

This blueprint shows how generative AI and accelerated NIM microservices can design optimized small molecules smarter and faster.

AlphaFold2 InputsChoose an example to get started.

Cached AlphaFold2 folded proteins

Choose which cached model you want to use for this blueprint

Amino Acid Sequence*

For interactivity, the sequence of the target protein cannot be edited, but stay tuned

MolMIM InputsComplete this form to generate a Molecule file that will be used in Diffdock in this Blueprint.

SMILES Examples

SMILES string*

Provide the SMILES string

Number of Molecules*

Property to Optimize

How many molecules do you want to generate

Maximize

Similarity Constraint*

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

Use recommended defaults

Particles

Iterations

DiffDock InputsChoose how the generated molecules and the protein target will be docked.

Target Protein

Molecule

Generated Poses*

Click generateAdjust the settings and click generate to see your outcome here.