Brown R D, Martin Y C
Pharmaceutical Products Division, Abbott Laboratories, Abbott Park, IL 60064-350, USA.
SAR QSAR Environ Res. 1998;8(1-2):23-39. doi: 10.1080/10629369808033260.
An evaluation of the suitability of a number of structural descriptors and clustering methods for use in diversity selection is presented. The methods are compared by their success in simulated biological activity predictions. The results suggest that simple 2D structural descriptors are particularly effective and that hierarchical clustering methods are superior to the non-hierarchical methods traditionally used for diversity related tasks. Results are presented which suggest that the difference in the utility of the descriptors can be accounted for by the different extent to which each encodes information relevant to the forces of ligand-receptor binding.
本文对多种用于多样性选择的结构描述符和聚类方法的适用性进行了评估。通过它们在模拟生物活性预测中的成功程度对这些方法进行了比较。结果表明，简单的二维结构描述符特别有效，并且层次聚类方法优于传统上用于与多样性相关任务的非层次方法。所呈现的结果表明，描述符效用的差异可以通过每个描述符编码与配体-受体结合力相关信息的不同程度来解释。
