This course covers the theory of molecular modeling, including force fields, energy minimization, molecular dynamics, homology modelling and their applications in drug design. In addition, it covers theory and practice of most currently used computational techniques in the field of computer-aided drug design, including approaches for both ligand and target drug design such as similarity searching, pharmacophore modeling, QSAR, structure-based drug design (docking and scoring), virtual screening, and ADMET property prediction.