Applications of SHAPES Screening in Drug Discovery
Christopher A. Lepre, Jeffrey W. Peng, Jasna Fejzo, Norzehan Abdul-Manan, Jennifer R. Pocas, Marc D Jacobs, Xiaoling Xie, Jonathan M. Moore · Combinatorial Chemistry & High Throughput Screening · 2002
The SHAPES strategy combines nuclear magnetic resonance (NMR) screening of a library of small drug-like molecules with a variety of complementary methods, such as virtual screening, high throughput enzymatic assays, combinatorial chemistry, X-ray crystallography, and molecular modeling, in a directed search for new medicinal chemistry leads. In the past few years, the SHAPES strategy has found widespread utility in pharmaceutical research. To illustrate a variety of different implementations of the method, we will focus in this review on recent applications of the SHAPES strategy in several drug discovery programs at Vertex Pharmaceuticals.