Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany.
J Chem Inf Model. 2011 Aug 22;51(8):1857-66. doi: 10.1021/ci200254k. Epub 2011 Aug 8.
A challenging practical problem in medicinal chemistry is the transfer of SAR information from one chemical series to another. Currently, there are no computational methods available to rationalize or support this process. Herein, we present a data mining approach that enables the identification of alternative analog series with different core structures, corresponding substitution patterns, and comparable potency progression. Scaffolds can be exchanged between these series and new analogs suggested that incorporate preferred R-groups. The methodology can be applied to search for alternative analog series if one series is known or, alternatively, to systematically assess SAR transfer potential in compound databases.
在药物化学中，一个具有挑战性的实际问题是将 SAR 信息从一个化学系列转移到另一个化学系列。目前，还没有计算方法可以合理地支持或支持这个过程。在这里，我们提出了一种数据挖掘方法，可以识别具有不同核心结构、相应取代模式和可比效力进展的替代类似物系列。这些系列之间可以交换支架，并提出了包含首选 R 基团的新类似物。该方法可以应用于搜索替代类似物系列，如果一个系列是已知的，或者，系统地评估化合物数据库中的 SAR 转移潜力。
