… significant quantities of pure protein has facilitated the structure … of protein structures provides
another tool in the drug design … in the drug design process and to evaluate protein−ligand …

… Having introduced structure-based drug design and the methodologies of protein-ligand
docking, we will now sample the most common research approaches in which such methods …

… of protein–ligand complex architecture in order to characterize their biological functions in
conferring affinity and specificity for ligand recognition by host protein. … in rational drug design. …

… and de novo drug design require a three-dimensional representation of the protein target and
are … Structurebased drug design has already yielded several drugs currently on the market. …

… -aided drug design methodologies employed to rationalize and optimize protein–ligand
interactions. This book is aimed not only at scientists with experience in drug design but also at …

… If not, then an ideal ligand would not be one in which the … It would therefore be potentially
valuable to drug design to … of water using examples of protein-ligand interactions in which …

… protein and the ligand. However, this short characterization is only part of the story: ligand
… , derived from the inspection of protein-ligand complexes and from systematic investigations …

… The approaches outlined in this paper significantly increase the throughput of protein–ligand
crystallography in a drug design context. This enables its use as a screening tool, which is …

… Abstract—Computational drug design relies on the calculation of binding strength between
… , ie, a ligand, and a protein. Predicting the affinity of protein-ligand binding with reasonable …

… This is the logical starting point for most proteinstructure-based design programs, as …
important proteins. This section also includes two chapters on fragment-based drug design, …