摘要
介绍了环境污染物定量构效关系模型研究进展,并探讨了各种模型的优缺点。指出:多元线性回归分析、模式识别等传统的数值模型适用于分子结构类似、样本数少的系列化合物QSAR研究;而最近发展起来的专家系统模型和人工神经网络模型不仅具有很强的识别能力,还具有较强的预报能力,是QSAR模型发展的新趋向。
The advancement of QSAR study for environmental pollutants is introduced, and advantages and disadvantages of every model are discussed. Conventiomal mathematical models, such as multivariate linear regression analysis and pattern recognition are adaptive to small pattern sets of chemicals with similar molecular structure, but expert system model and artificial neural network model with considerable recognition and prediction ability are the trend of QSAR study.
