Library design for NMR-based screening.

Recent advances in NMR-based screening methods have made it possible to screen larger libraries of molecules with higher throughput. However, experience shows that intelligent library design is important if NMR screening is to succeed in aiding our discovery of potent and useful lead compounds. This review presents the current state-of-the-art methodologies for designing primary and follow-up libraries for NMR screening. Diversity, drug-likeness and combinatorial libraries are discussed, and the inherent pitfalls of the NMR approach are addressed.