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Molecule CoPilot

CoPilot Lead Optimizer is an AI assistant for drug discovery, offering on-the-fly lead optimization based on user prompts. Whether enhancing drug-likeness or adjusting properties like synthetic accessibility, CoPilot excels using just the ligand SMILES and user input. It can also utilise the protein-ligand complex to optimize protein-ligand binding, generate lead-like molecules, provide real-time docking scores for newly generated molecules, and divulge the scientific reasoning behind its decisions.

MoleculeGEN Screenie Image

📄️ User Inputs

The simplest input to CoPilot is the ligand smiles along with a user-specific prompt (under the fields “Enter a SMILES String”, “Enter the desired Modifications” in Figure 1, respectively), this is particularly aimed at property optimisation and generates new molecules with improved target properties. The user provides a single input SMILES string. Pasting a correct SMILES string should produce a 2D image of the molecule, on the other hand, an incorrect SMILES will generate an error “Invalid SMILES string. Please enter a valid SMILES.” Along with the SMILES, the user is required to provide a prompt describing the desired modification for the molecule. These modifications can be broad, such as improving QED, or highly specific, such as modifying a specific chemical group on the molecule. Upon clicking “Generate Molecules”, CoPilot provides the user with five molecules with the desired modifications as requested by the user.