MolMod User Guide

Step-by-step instructions for site-directed molecular optimization

1 Input SMILES

Draw or paste molecular structure, use [A] to mark replaceable parts. The system will automatically generate the corresponding SMILES string.

SMILES input interface

2 Select Optimization Parameters

Choose target properties to optimize, such as logP values or multi-property mode. Optionally enable structural constraints.

Parameter selection interface

3 View and Filter Results

After submission, view generated molecules, analyze ADMET and physicochemical properties, and download result data.

Results display interface