Build A Generative Virtual Screening Pipeline Blueprint by NVIDIA

Input

OpenFold2Virtual screening will be performed against the protein entered here. Enter the amino acid sequence of the protein or select an example to predict its 3D structure.

Protein Examples

Amino Acid Sequence*

MMseqs2 Multiple Sequence Alignment

The predictions of OpenFold2 use a multiple sequence alignment (MSA). Specify here how to perform the MSA search.MSA Databases

Cascaded Search (all)

Singular database

Uniref30_2303

PDB70_220313

colabfold_envdb_202108

Inclusion Threshold

E-value*

Iterations*

GenMol

This module uses GenMol to generate molecules to screen for activity against the protein. Choose how to generate optimized molecules for the virtual screening.

Molecule Examples

Molecule Sequence*

Number of Molecules*

100

Temperature*

0.01

1.01

2.01

3.01

4.01

5.01

6.01

7.01

8.01

9.01

Noise*

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

Diffusion Step Size*

Property to Compute

DiffDock InputsThe final step of virtual screening uses DiffDock to predict how each generated molecule will interact with the target protein. Choose how the generated molecules and the protein will be docked.

Target Protein

Molecule

Generated Poses*

GOVERNING TERMS: Your use of this API is governed by the NVIDIA API Trial Service Terms of Use; and the use of this blueprint is governed by the NVIDIA AI Foundation Models Community License.

Output

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

Input

Output

nvidia

Build A Generative Virtual Screening Pipeline