Clark Timothy
Computer-Chemie-Centrum, Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.
J Mol Graph Model. 2004 Jul;22(6):519-25. doi: 10.1016/j.jmgm.2004.03.012.
The use of descriptors based on local properties calculated at the molecular surface for QSPR models is discussed. It is suggested that descriptors should be related to the physical theory of intermolecular interactions and the relationship between established surface-based descriptors and the fundamental types of intermolecular interaction is discussed. Descriptors based on local properties that do not encode the chemical constitution of the molecule directly are likely to provide less local QSPR models and favor scaffold hopping. The major disadvantage for surface-based descriptors is that they are difficult to interpret in the sense of relating predictions to the chemical composition of the molecule. This disadvantage must be alleviated by suitable model-interrogation techniques.
讨论了在定量构效关系（QSPR）模型中使用基于分子表面计算的局部性质的描述符。建议描述符应与分子间相互作用的物理理论相关，并讨论了已建立的基于表面的描述符与分子间相互作用基本类型之间的关系。基于不直接编码分子化学组成的局部性质的描述符可能会提供较少的局部QSPR模型，并有利于骨架跃迁。基于表面的描述符的主要缺点是，从将预测与分子的化学组成相关联的意义上来说，它们难以解释。必须通过合适的模型询问技术来缓解这一缺点。
