Lead optimization
Turning a promising hit into a drug: ADMET, scaffold hopping, fragment linking and covalent design.
What is ADMET?
ADMET stands for absorption, distribution, metabolism, excretion and toxicity — the properties that decide whether an active molecule can become a safe, effective drug.
What is scaffold hopping?
Scaffold hopping replaces the core of an active molecule with a different chemical framework that keeps the key interactions, to gain new IP, better properties or easier synthesis.
What is fragment linking?
Fragment linking joins two small fragments that bind neighbouring sites on a protein with a linker, aiming for a molecule that binds much more tightly than either fragment.
What are covalent drugs?
Covalent drugs form a chemical bond with their target protein, usually through a reactive "warhead" that attacks a nearby amino acid such as cysteine.
Put it into practice
Screen, dock and order compounds in one place
Pyxis Discovery combines macrocycle and small-molecule libraries with similarity search, docking and structure prediction in the browser.