CADi
CADi stands for computer-aided drug design. It is an umbrella term for computational methods used to discover and optimize pharmaceutical compounds. It encompasses structure-based and ligand-based approaches, and integrates computational chemistry, biology, and cheminformatics.
Common methodologies include molecular docking to predict how a compound binds to a target, de novo design
The typical CADi workflow involves selecting a target, preparing molecular models, performing screening or design, evaluating
History of CADi: CADi emerged from early computational chemistry in the 1980s and 1990s with docking, QSAR,
Limitations: In silico predictions depend on data quality and model assumptions; scoring functions may misrank poses;
See also: Computer-aided drug design, QSAR, molecular docking, pharmacophore modeling, chemoinformatics, ADMET, machine learning in drug