Universitätsfrauenklinik, Molekulare Onkologie und Gynäkologie, Eberhard Karls Universität, Calwerstrasse 7, 72076 Tübingen, Germany.
Angew Chem Int Ed Engl. 2013 Apr 22;52(17):4676-81. doi: 10.1002/anie.201206897. Epub 2012 Nov 20.
A potent and selective inhibitor of the anticancer target Polo-like kinase 1 was found by computer-based molecular design. This type II kinase inhibitor was synthesized as suggested by the design software DOGS and exhibited significant antiproliferative effects against HeLa cells without affecting nontransformed cells. The study provides a proof-of-concept for reaction-based de novo design as a leading tool for drug discovery.
通过计算机分子设计发现了一种强效且选择性的抗癌靶标 Polo 样激酶 1 的抑制剂。这种 II 型激酶抑制剂是根据设计软件 DOGS 的建议合成的，并对 HeLa 细胞表现出显著的抗增殖作用，而不影响未转化的细胞。该研究为基于反应的从头设计作为药物发现的主要工具提供了概念验证。
