Gramatica Paola, Cassani Stefano, Chirico Nicola
Department of Theoretical and Applied Sciences, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, University of Insubria, Via Dunant 3, Varese, 21100, Italy.
J Comput Chem. 2014 May 15;35(13):1036-44. doi: 10.1002/jcc.23576. Epub 2014 Mar 5.
A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development and validation of QSAR models by the genetic algorithm-ordinary least squares method. In this version, a module, named QSARINS-Chem, includes several datasets of chemical structures and their corresponding endpoints (physicochemical properties and biological activities). The chemicals are accessible in different ways (CAS, SMILES, names and so forth) and their three-dimensional structure can be visualized. Some of the QSAR models, previously published by our group, have been redeveloped using the free online software for molecular descriptor calculation, PaDEL-Descriptor. The new models can be easily applied for future predictions on chemicals without experimental data, also verifying the applicability domain to new chemicals. The QSAR model reporting format (QMRF) of these models is also here downloadable. Additional chemometric analyses can be done by principal component analysis and multicriteria decision making for screening and ranking chemicals to prioritize the most dangerous.
由因苏布里亚集团通过定量构效关系（QSAR）收集并建模的环境有害化学物质数据库，包含在QSARINS的更新版本中。QSARINS是最近提出的一款软件，用于通过遗传算法-普通最小二乘法开发和验证QSAR模型。在此版本中，一个名为QSARINS-Chem的模块包含几个化学结构数据集及其相应的端点（物理化学性质和生物活性）。这些化学物质可以通过不同方式获取（化学物质登录号、简化分子线性输入规范、名称等），并且可以可视化其三维结构。我们小组之前发表的一些QSAR模型，已使用免费在线分子描述符计算软件PaDEL-Descriptor进行了重新开发。新模型可以轻松应用于对无实验数据的化学物质进行未来预测，同时还能验证其对新化学物质的适用域。这些模型的QSAR模型报告格式（QMRF）也可在此处下载。还可以通过主成分分析和多标准决策进行额外的化学计量分析，以筛选和排名化学物质，从而确定最危险的物质优先级。
