Computer Aided Drug Design is the application of computational techniques to discover, design, and optimize biologically active compounds. It reduces time, cost, and experimental effort in drug development.
Computers assist in identifying lead compounds, predicting biological activity, and optimizing drug candidates before laboratory synthesis.
Structure-based drug design uses the three-dimensional structure of biological targets (enzymes or receptors) to design drugs that fit precisely into the active site.
Ligand-based drug design relies on information from known active compounds to design new molecules with improved activity.
Molecular modeling involves visualization and simulation of molecular structures to study their properties and interactions.
Molecular docking predicts the preferred orientation of a drug molecule when bound to its target, helping to estimate binding affinity and stability.
QSAR studies establish mathematical relationships between chemical structure and biological activity, aiding in rational drug design.
CADD accelerates drug discovery, improves lead optimization, and reduces failure rates during clinical development.