Learning Center
Plain-language guides to macrocycles, virtual screening, docking, cheminformatics and structure prediction, written by the Pyxis Discovery team.
How a medicine gets from an idea to a clinical candidate: targets, hits, leads, screening and the size of chemical space.
Large ring-shaped molecules that reach targets small molecules cannot, and the rules for making them behave like drugs.
All Macrocycles articlesPredicting how a molecule sits in a protein pocket, how docking scores work, and where modern AI docking fits.
All Molecular docking articlesHow computers store, compare and search molecules: SMILES, fingerprints, similarity and substructure search.
Where 3D protein structures come from, how AI predicts them, and the file formats used to share them.
All Protein structure articlesTurning a promising hit into a drug: ADMET, scaffold hopping, fragment linking and covalent design.
All Lead optimization articlesEvery term in the Learning Center from A to Z, each with a one-line definition.
Browse the glossaryPut it into practice
Pyxis Discovery combines macrocycle and small-molecule libraries with similarity search, docking and structure prediction in the browser.