Yang S, Tian F, Li Z
College of Bioengineering, Chongqing University, Chongqing, China.
SAR QSAR Environ Res. 2008;19(5-6):541-53. doi: 10.1080/10629360802083822.
How to extract and characterize information on molecular microstructures is deemed to be the key task to accurately simulate and predict molecular properties. In terms of atomic attributes, atoms in a molecule are divided into three levels. Based upon that, inter-atomic correlations are mapped to certain reasonable spatial coordinates in virtue of radial distribution function, generating the novel molecular graph fingerprint (MoGF), which essentially provides insight into molecular inner structures. MoGF, committing itself to transformation of molecular structures into characteristic graph curves, shows valuable advantages such as easy calculation, experimental parameters-free, rich information content, and structural significance and intuitive expressions. QSRR studies were performed for 115 polychlorinated dibenzofurans (PCDFs), 41 polychlorinated dibenzo-p-dioxins (PCDDs), 62 polychlorinated naphthalenes (PCNs), and 210 polychlorinated biphenyls (PCBs including the biphenyl)) tested for their retention behaviours on gas chromatographic column DB-5. The resulting PLS models showed good performances with correlation coefficients for both training and test sets above 0.97.
如何提取和表征分子微观结构信息被认为是准确模拟和预测分子性质的关键任务。就原子属性而言，分子中的原子分为三个层次。基于此，借助径向分布函数将原子间的相关性映射到某些合理的空间坐标上，生成了新颖的分子图形指纹（MoGF），它本质上提供了对分子内部结构的洞察。MoGF致力于将分子结构转化为特征图形曲线，具有计算简便、无需实验参数、信息含量丰富、结构意义明确以及表达直观等宝贵优势。对115种多氯代二苯并呋喃（PCDFs）、41种多氯代二苯并对二恶英（PCDDs）、62种多氯代萘（PCNs）以及210种多氯联苯（包括联苯在内的PCBs）在气相色谱柱DB - 5上的保留行为进行了QSRR研究。所得的PLS模型表现良好，训练集和测试集的相关系数均高于0.97。
