QSAR in catalysis involves several steps: data collection, descriptor calculation, model building, and validation. The process starts with gathering experimental data on the catalytic activities of a series of compounds. Next, various molecular descriptors, which are quantitative representations of the molecular structures, are calculated. These descriptors could include electronic, topological, and steric properties. A statistical model is then built to correlate these descriptors with the catalytic activities. Finally, the model is validated using a separate dataset to ensure its predictive power.
