Leader
The Leader Module provides an AI framework for lead optimisation from molecules with sub-optimal properties. The Leader module generates various molecules for each provided input molecule (in the form of SMILES) that have improved on the user-selected properties. The currently supported properties for optimisation are:
- Synthetic Accessibility Score
- QED (Quantitative estimate of drug-likeliness)
- HIA(Human Intestinal Absorption)
- VDSS (Volume of distribution at steady state)
- Half-Life
- Cardiotoxicity
- Clinical toxicity
- Carcinogenicity
- Hepatotoxicity
- Respiratory-toxicity
- Mutagenicity
- Cytotoxicity
- LOAEL(Lowest Observed Adverse Effect Level)
📄️ User Inputs
Sample files for testing the module can be downloaded from the “Download Sample” link in the red box
📄️ Output
For CSVs*: