Beck Bernd, Seeliger Daniel, Kriegl Jan M
Department of Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, 88397, Biberach an der Riss, Germany.
J Comput Aided Mol Des. 2015 Sep;29(9):911-21. doi: 10.1007/s10822-015-9871-2. Epub 2015 Sep 26.
Data driven decision making is a key element of today's pharmaceutical research, including early drug discovery. It comprises questions like which target to pursue, which chemical series to pursue, which compound to make next, or which compound to select for advanced profiling and promotion to pre-clinical development. In the following paper we will exemplify how data integrity, i.e. the context data is generated in and auxiliary information that is provided for individual result records, can influence decision making in early lead discovery programs. In addition we will describe some approaches which we pursue at Boehringer Ingelheim to reduce the risk for getting misguided.
数据驱动的决策是当今药物研究（包括早期药物发现）的关键要素。它包含诸如追求哪个靶点、追求哪个化学系列、接下来制备哪种化合物，或者选择哪种化合物进行高级分析并推进到临床前开发等问题。在接下来的论文中，我们将举例说明数据完整性，即生成上下文数据以及为单个结果记录提供的辅助信息，如何影响早期先导化合物发现项目中的决策。此外，我们将描述勃林格殷格翰公司为降低被误导风险所采用的一些方法。
