Computational and data-science teams support modelling, informatics and data-driven discovery workflows. Experienced CADD team members at IDD work hand-in-glove with the medicinal chemists towards generation of new ideas for design of novel compounds.
These ideas are aimed at improving the physicochemical properties within the series during lead identification & optimization leading to preclinical candidates. The technologies span across the spectrum of computational techniques such as homology modelling, protein structural analysis including identification of cryptic pockets of ligand binding including the basis and design of ligand selectivity.
Aragen’s computational infrastructure and software capabilities support molecular dynamics simulations to evaluate the affinity and stability of protein-ligand complexes. The team has supported hit and lead programmes involving small molecules and targeted protein degraders.
