Virtual Screening: An Alternative or Complement to High Throughput Screening?

Chapter 1 Combination of molecular similarity measures using data fusion

Chapter 2 Optimization of the drug-likeness of chemical libraries

Chapter 3 Generating consistent sets of thermodynamic and structural data for analysis of protein-ligand interactions

Chapter 4 Multiple molecular superpositioning as an effective tool for virtual database screening

Chapter 5 A recursive algorithm for efficient combinatorial library docking

Chapter 6 Modifications of the scoring function in FlexX for virtual screening applications

Chapter 7 A knowledge-based scoring function for protein-ligand interactions: Probing the reference state

Chapter 8 Predicting binding modes, binding affinities and ‘hot spots’ for protein-ligand complexes using a knowledge-based scoring function

Chapter 9 Hydrophobicity maps and docking of molecular fragments with solvation

Chapter 10 Virtual screening with solvation and ligand-induced complementarity

Chapter 11 Similarity versus docking in 3D virtual screening

Chapter 12 Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach

Chapter 13 In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes

Chapter 14 Computer-assisted synthesis and reaction planning in combinatorial chemistry

Chapter 15 Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries