🧬 Lead Optimization & AI Generation

Quantum Chemistry (DFT)Simulation of electron cloud distribution around drug molecules. Optimization of bond angles… Isosteric ReplacementInteractive replacement of parts of a molecule with similar ones (e.g., fluorine instead of… De Novo Generative AI (Latent Space)A graph-neural network that generates new molecules in the latent space, effectively… Molecular Dynamics (MD) Water BoxSimulation of the behavior of ligands already bound to a protein among hundreds of water… ADMET Predictor Dashboard (AI)Machine learning console that tests drugs based on five parameters: absorption,… Pharmacophore ModelingModeling the spatial 'skeleton' of ideal drugs (charges, hydrophobicity) in a…