化学图书馆进行虚拟选
1Department of Pharmaceutical Chemistry, University of California, 600 16th Street, San Francisco, California 94143-2240, USA. shoichet@cgl.ucsf.edu
Nature
|December 17, 2004
概括
虚拟查是一种基于计算机的药物发现方法,正在重新获得突出地位. 最近的进展表明,与传统的经验查相比,联结体预测和发现率有所改善.
科学领域:
- 计算化学和药物发现.
背景情况:
- 虚拟查 (VS) 采用计算方法来识别基于生物标的潜在药物分子 (连接体).
- 尽管早期的热情,VS面临挑战,经验查几十年来主导药物发现.
研究的目的:
- 评估目前的状态和对药物发现虚拟查的重新兴趣.
- 突出最近的进步,推动了VS技术的复兴.
主要方法:
- 审查虚拟查方法及其在药物发现中的应用.
- 与传统的经验查方法相比,VS的成功率.
主要成果:
- 最近在预测联结体受体相互作用和识别新型联结体方面的成功.
- 在特定应用中,与实证查相比,VS的联结体发现率更高.
结论:
- 虚拟查在现代药物发现管道中越来越多地被使用.
- 虽然没有完全取代经验查,但VS现在是一个有价值的,尽管是补充的工具.
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