Gomez Laurent
Gomez Consulting, San Diego, California 92129, United States.
ACS Med Chem Lett. 2018 Sep 11;9(10):956-958. doi: 10.1021/acsmedchemlett.8b00359. eCollection 2018 Oct 11.
Medicinal chemists rely on their intuition to make decisions regarding the course of a medicinal chemistry program. Our ability to accurately and efficiently process large data sets routinely requires that we reduce the volume of information to manageable proportions. This prioritization process, however, can be affected by intuitive biases. One such situation is structure-activity relationship (SAR) analysis in nonadditive data sets in which attempts to intuitively predict the activity of compounds based on preliminary data can lead to erroneous conclusions. Matrix analysis can be a useful tool to accurately determine the nature of the SAR and to improve our decision-making process during an analoging campaign.
药物化学家依靠直觉来决定药物化学项目的进程。我们准确且高效地常规处理大型数据集的能力要求我们将信息量减少到可管理的比例。然而，这种优先级排序过程可能会受到直觉偏差的影响。一种这样的情况是非加和数据集中的构效关系（SAR）分析，在这种分析中，基于初步数据直观预测化合物活性的尝试可能会导致错误的结论。矩阵分析可以成为准确确定SAR性质并在类似物研究中改进我们决策过程的有用工具。
