Rüdisser Simon, Jahnke Wolfgang
Novartis Pharma AG, 4002, Switzerland.
Comb Chem High Throughput Screen. 2002 Dec;5(8):591-603. doi: 10.2174/1386207023329987.
NMR-based screening and virtual, or in silico, screening can be highly complementary and synergistic. NMR-based screening is a rapid and reliable method for validating hits that come from in silico screens. In addition, ligand-binding data derived from NMR-based screens can focus and direct subsequent in silico screening. We will first give a short overview of existing NMR and in silico screening methods, discuss the drawbacks associated with each, and finally present applications that highlight the combination of the two technologies.
基于核磁共振（NMR）的筛选与虚拟筛选（即计算机辅助筛选）具有高度的互补性和协同性。基于NMR的筛选是一种快速且可靠的方法，用于验证来自计算机辅助筛选的命中结果。此外，基于NMR筛选获得的配体结合数据可以聚焦并指导后续的计算机辅助筛选。我们将首先简要概述现有的NMR和计算机辅助筛选方法，讨论每种方法的缺点，最后展示一些突出这两种技术结合应用的案例。
