High Performance Computing for Drug Discovery and Biomedicine

Introduction to Computational Biomedicine.- Introduction to High Performance Computing.- Computational Biomedicine (CompBioMed) Centre of Excellence: Selected Key Achievements.- In Silico Clinical Trials: Is It Possible?.- Bayesian Optimization in Drug Discovery.- Automated Virtual Screening.- The Future of Drug Development with Quantum Computing.- Edge, Fog, and Cloud Against Disease: The Potential of High-Performance Cloud Computing for Pharma Drug Discovery.- Knowledge Graphs and Their Applications in Drug Discovery.- Natural Language Processing for Drug Discovery Knowledge Graphs: Promises and Pitfalls.- Alchemical Free Energy Workflows for the Computation of Protein-Ligand Binding Affinities.- Molecular Dynamics and Other HPC Simulations for Drug Discovery.- High Throughput Structure-Based Drug Design (HT-SBDD) Using Drug Docking, Fragment Molecular Orbital Calculations, and Molecular Dynamic Techniques.- HPC Framework for Performing In Silico Trials Using a 3D Virtual Human Cardiac Population as Means to Assess Drug-Induced Arrhythmic Risk.- Effect of Muscle Forces on Femur during Level Walking Using a Virtual Population of Older Women.- Cellular Blood Flow Modeling with HemoCell.- A Blood Flow Modeling Framework for Stroke Treatments.- Efficient and Reliable Data Management for Biomedical Applications.- Accelerating COVID-19 Drug Discovery with High-Performance Computing.- Teaching Medical Students to Use Supercomputers: A Personal Reflection.