Virtual exploration of the small-molecule chemical universe below 160 daltons

被引：254

作者：

Fink, T

Bruggesser, H

Reymond, JL

机构：

[1] Univ Bern, Dept Chem & Biochem, CH-3012 Bern, Switzerland

[2] Univ Bern, Math Inst, CH-3012 Bern, Switzerland

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2005年 / 44卷 / 10期

关键词：

D O I：

10.1002/anie.200462457

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Less is more: The rules of chemical bonding allow simple elements to form a multitude of different molecules, the "chemical universe". This space is explored by constructing a database of all molecules containing up to 11 atoms, under constraints for chemical stability and synthetic feasibility. The database which contains 13.9 million compounds (see graph; coverage of property space) can be used to identify possible new drug molecules. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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页码：1504 / 1508

页数：5

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