Department of Chemistry and Biochemistry, University of Berne , Freiestrasse 3, 3012 Berne, Switzerland.
ACS Chem Neurosci. 2012 Sep 19;3(9):649-57. doi: 10.1021/cn3000422. Epub 2012 Apr 25.
Herein we review our recent efforts in searching for bioactive ligands by enumeration and virtual screening of the unknown chemical space of small molecules. Enumeration from first principles shows that almost all small molecules (>99.9%) have never been synthesized and are still available to be prepared and tested. We discuss open access sources of molecules, the classification and representation of chemical space using molecular quantum numbers (MQN), its exhaustive enumeration in form of the chemical universe generated databases (GDB), and examples of using these databases for prospective drug discovery. MQN-searchable GDB, PubChem, and DrugBank are freely accessible at www.gdb.unibe.ch.
在此，我们回顾了通过枚举和虚拟筛选小分子未知化学空间来寻找生物活性配体的最新研究进展。从原理上进行枚举表明，几乎所有的小分子（>99.9%）从未被合成过，仍然可以被制备和测试。我们讨论了分子的开放获取来源，使用分子量子数（MQN）对化学空间的分类和表示，以化学宇宙生成数据库（GDB）的形式对其进行全面枚举，以及使用这些数据库进行前瞻性药物发现的示例。MQN 可搜索的 GDB、PubChem 和 DrugBank 可在 www.gdb.unibe.ch 上免费获取。
