Ligand Based Virtual Screen

This module aims to quickly retrieve molecules similar to known molecules in commercial libraries through AI algorithms.

It includes a 2D structure similarity algorithm (the output result has high similarity in the molecular structure), which enables the retrieval of millions of molecular data in 1 min by using a 2D structure based on graphical neural network representation and the vector search Milvus algorithm.

The 3D pharmacophore similarity algorithm (the output result has high structural variation) is included as well, and it can code 3D features for 1 billion molecules in 1 day.

Create a Task

This GIF shows the steps to create a ligand based virtual screen task in MolProphet:

TIP

When selecting referential molecule, users can choose from multiple source, including direct molecular structure drawing, uploading local files, inputting SMILES, or reading from starred molecules.