Molecular Objects and Design Objectives<br>- Molecular geometry and surface<br>- Molecular properties<br>- The concept of drug-likeness<br>- Representing molecules as strings<br> <br>Receptor-Ligand Interaction<br>- Thermodynamics of protein-ligand interaction<br>- QSAR: estimating quantitative structure-activity relationships<br>- The biophore concept<br>- Pharmacophores<br> <br>Creating the Design<br>- Rational drug design<br>- Ligand-based design of compound libraries<br>- Transition state analogs<br>- de novo design<br> <br>Virtual Screening<br>- Similarity searching<br>- Pharmacophore-based virtual screening<br>- Molecular docking and scoring<br>- Structure-based vs. ligand-based design<br>- Case study 1: design of Kv1.5 ion channel modulators<br>- Case study 2: virtual screening of a natural-product derived combinatorial library for novel 5-lipoxygenase inhibitors<br>- Case study 3: scaffold de novo design for cannabinoid-1 (CB-1) receptor ligands<br> <br>Secondary design constraints and machine learning<br>- Introduction to Pharmacokinetics<br>- Prodrugs and bioisosters<br>- Machine learning methods<br>- Case study 1: predicting cross-activities of allosteric modulators of metabotropic glutamate receptors (mGluR)<br>- Case study 2: dopamine D3 antagonists and ACE inhbitors<br> <br>