1 Table of Contents: “...Current and Future Challenges in GPCR Drug Discovery.- Characterization of Ligand Binding to GPCRs...”

2 Table of Contents: “... in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods -- Protein...”

3 Table of Contents: “... and Pitfalls -- Alchemical Free Energy Workflows for the Computation of Protein-Ligand Binding Affinities...”

4 “..., augmented and multi-objective de novo drug design, SAR and big data analysis, prediction of binding/activity...”