Jones Gareth
Arena Pharmaceuticals, 6154 Nancy Ridge Drive, San Diego, CA, 92121, USA,
J Comput Aided Mol Des. 2015 Jan;29(1):1-11. doi: 10.1007/s10822-014-9752-0. Epub 2014 Jul 1.
The half maximal response of any compound in a biological system is a fundamental measure of the compound's potency whether the activity of the compound is beneficial or detrimental. As such, the estimation of this response as an Ec50 or an Ic50 results in a value that has fundamental significance in the determination of the potential of a compound. A collection of these values provide an invaluable data framework for understanding structure-activity relationships and computational method development and benchmarking. Therefore, understanding the errors and reproducibility issues associated with Ic50 determinations is essential for their robust calculation. This paper will discuss the practical approaches to the use of the Levenberg-Marquardt minimization method to fit dose response data and evaluate the resultant data in a statistically rigorous way.
在生物系统中，任何化合物的半数最大反应是该化合物效力的一项基本衡量指标，无论该化合物的活性是有益还是有害。因此，将此反应估计为半数效应浓度（Ec50）或半数抑制浓度（Ic50）会得出一个在确定化合物潜力方面具有根本意义的值。这些值的集合为理解构效关系以及计算方法的开发和基准测试提供了一个非常宝贵的数据框架。因此，了解与Ic50测定相关的误差和可重复性问题对于其可靠计算至关重要。本文将讨论使用列文伯格-马夸尔特最小化方法拟合剂量反应数据并以严格的统计学方式评估所得数据的实际方法。
