Stouch Terry R, Kenyon James R, Johnson Stephen R, Chen Xue-Qing, Doweyko Arthur, Li Yi
Department of Macromolecular Structure, Bristol-Myers Squibb Pharmaceutical Research Institute, Princeton, NJ, USA.
J Comput Aided Mol Des. 2003 Feb-Apr;17(2-4):83-92. doi: 10.1023/a:1025358319677.
By way of example, we discuss the apparent 'failure' of in silico ADME/Tox models and attempt to understand the causes. Often, the interpretation of the success of models lies in their use and the expectations of the user. Other times, models are, in fact, of little value. Disappointing results can be linked to the key aspects of the model and modeling procedure, many of these related to the original data and its interpretation. We make recommendations to providers of models regarding the development, description, and use of models as well as the data and information that are important to understanding a model's quality and scope of use.
作为示例，我们讨论计算机辅助药物代谢/毒性（ADME/Tox）模型明显的“失败”情况，并试图理解其原因。通常，模型成功与否的解读取决于其用途以及用户的期望。其他时候，模型实际上价值不大。令人失望的结果可能与模型及建模过程的关键方面有关，其中许多与原始数据及其解读相关。我们就模型的开发、描述和使用以及对于理解模型质量和使用范围至关重要的数据和信息，向模型提供者提出建议。
