Lill M.A. In silico drug discovery and design

London: Future Science Ltd, 2013. — 231 p.In silico drug discovery and design
Molecular docking and structure-based virtual screening
Computational fragment-based drug design
Comparative modeling and structure prediction : application to drug discovery
Advances in molecular dynamics simulations and free-energy calculations relevant for drug design
Quantum mechanical applications in drug discovery
Pharmacophore modeling
QSAR in the new millennium
Receptor-dependent QSAR methods
Computational methods based on molecular shape
Machine learning and similarity-based virtual screening techniques
In silico absorption, distribution, metabolism and excretion
Computational models for toxicity prediction
Computational methods for drug target profiling and polypharmacology
Integrating structure-and ligand-based approaches for computer-aided drug design
Binding site identification in target proteins