Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH) Zurich, Wolfgang-Pauli-Strasse 10, Zurich, Switzerland.
Nat Rev Drug Discov. 2010 Apr;9(4):273-6. doi: 10.1038/nrd3139.
Computational chemistry--in particular, virtual screening--can provide valuable contributions in hit- and lead-compound discovery. Numerous software tools have been developed for this purpose. However, despite the applicability of virtual screening technology being well established, it seems that there are relatively few examples of drug discovery projects in which virtual screening has been the key contributor. Has virtual screening reached its peak? If not, what aspects are limiting its potential at present, and how can significant progress be made in the future?
计算化学——特别是虚拟筛选——可以在发现命中化合物和先导化合物方面提供有价值的贡献。为此已经开发了许多软件工具。然而,尽管虚拟筛选技术的适用性已经得到很好的确立,但似乎在药物发现项目中,虚拟筛选作为关键贡献者的例子相对较少。虚拟筛选是否已经达到顶峰?如果没有,目前限制其潜力的方面有哪些,未来如何才能取得重大进展?