Structure-based focused design

The advent of more accurate and rapid tools in chemoin-formatics and virtual screening makes it possible to design and synthesize a small subset of representative compounds (focused library) of a larger library. Out of various improved methods these two diversity- or structure-based approaches are frequently exercised in the design of a focused library. Once the 3D coordinates of a protein target are determined by either X-ray crystal structures or NMR, a structure-based library design is a more productive and viable approach. 

Three chapters in Section II focus on the methods and applications of structure-based library design. Chapter 8 reviews the docking methods for structure-based library design. Chapters 9 and 10 contain two detailed protocols illustrating how to apply structure-based library design to the successful optimization of lead matters in the real drug discovery projects. 

Knowles, D.J., Foloppe, N., Matassova, N.B., Murchie, A.I. The bacterial ribosome, a promising focus for structure-based drug design. Curr. Opin. Pharmacol. 2002, 2(5), 501. 

---