Lepre Christopher A, Peng Jeffrey, Fejzo Jasna, Abdul-Manan Norzehan, Pocas Jennifer, Jacobs Marc, Xie Xiaoling, Moore Jonathan M
Vertex Pharmaceuticals, Incorporated, 130 Waverly Street, Cambridge, MA 02139-4242, USA.
Comb Chem High Throughput Screen. 2002 Dec;5(8):583-90. doi: 10.2174/1386207023329950.
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.
SHAPES策略将对类似药物的小分子文库进行核磁共振（NMR）筛选与多种互补方法相结合，如虚拟筛选、高通量酶促测定、组合化学、X射线晶体学和分子建模，以定向寻找新的药物化学先导物。在过去几年中，SHAPES策略在药物研究中得到了广泛应用。为了说明该方法的各种不同应用，在本综述中，我们将重点关注SHAPES策略在Vertex制药公司的几个药物发现项目中的最新应用。
