Eurofins Discovery’s scientific team finds success utilizing the drug discovery technique of lead hopping, also known as scaffold hopping, to identify new chemical entities with similar biological activity to a known lead compound, but with different chemical structures. In lead hopping, the goal is to identify compounds that retain the desirable biological activity of the original lead compound while avoiding its limitations, such as toxicity or poor pharmacokinetic properties.
Lead Hopping
Our experienced team uses tools from the OpenEye Scientific, the Chemical Computing Group and the Cresset group to build three-dimensional models of activity, and use these models in searching for or creating de novo molecules that probe the three-dimensional shape space and feature space, and identify hypothetical novel molecules.
Figure: The process of Lead-hopping begins with a molecule of known activity for which a discovery scientist desires alternative scaffolds with different properties, either to work around known liabilities (metabolism, solubility, etc.) or which present intellectual property challenges amongst others. Eurofins computational chemist will use a variety of 2D and 3D methodologies to discover novel chemistries which are likely to solve those challenges. The compound in the center represents the molecule to be replaced, and the molecules at the end of the arrows represent the alternatives.
