Recent advances in structure-based rational drug design.

By P. Gane, P. Dean. 2000

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Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach. (2011, methodology): “Alternatively, in the presence of a 3D structure of the drug target, structure-based methods, such as molecular docking or in silico chemical alteration, are usually applied for lead optimization [10,11].”
PocketPicker: analysis of ligand binding-sites with shape descriptors (2007, background): “The increased number of high resolution protein structures available from the RCSB Protein Databank (PDB) [1] has opened new opportunities for structure-based rational drug design [2,3].”
CAPRI: A Critical Assessment of PRedicted Interactions (2003, background): “Unlike small molecule docking, which has become almost a routine computational tool in rational drug de-sign, 15 protein–protein docking has remained largely an academic exercise up to now.”
Computational protein structure refinement: Almost there, yet still so far to go (2017, background): “3 Accurate protein structures are necessary as starting points for rational drug design, 4 protein engineering applications, 5 and to understand functional implications of mutations associated with genomic variations within populations.”