frag-predict: A Web App for Fragment-Based Drug Design

frag-predict utilizes a trained machine learning model to analyze the provided SMILES string and decompose it into the best-calculated drug fragment to target the given protein. The result is a potential lead compound, with its properties given and geometry-optimized PDB file available to download.

SMILES String 1

SMILES String 2

Select Protein

Inputted Compound Structure 1

Inputted Compound Structure 2

Fragmented Compound Structure 1

Fragmented Compound Structure 2