Encoding catalysts, substrates and/or TS structures. There are numerous methods through which molecular complexes and associated information (e.g., solvent, temperature, counter ions) can be represented numerically. Since enantioselectivity is affected by multiple factors, these representations usually include a combination of steric, electronic, and geometric information -Box 2. In TS-based methods molecules can be represented in several ways, depending on the approach. In MM methods, molecules are represented by Cartesian coordinates, atom types and/or FF parameters (Box 1).