Computational Drug Design (CADD)

Computer-Aided Drug Design encompasses the full suite of computational methods — molecular docking, molecular dynamics simulation, pharmacophore modelling,...

Computer-Aided Drug Design encompasses the full suite of computational methods — molecular docking, molecular dynamics simulation, pharmacophore modelling, QSAR, virtual screening, and, increasingly, machine-learning-based prediction — applied throughout the drug discovery pipeline to prioritise, design, and evaluate candidate compounds before committing to the expense of chemical synthesis and biological testing. CADD has become progressively more central to pharmaceutical discovery practice as computational power and the availability of high-quality structural and bioactivity data have increased, allowing a research programme to evaluate millions of virtual compounds computationally in the time it would take to physically synthesise and test only a handful, substantially improving the efficiency and hit rate of modern discovery programmes.