哪些因素是构建结构信息并将其与毒理学特性联系起来的主要驱动因素？您是否根据分子上的官能团进行二级分类？

哪些因素是构建结构信息并将其与毒理学特性联系起来的主要驱动因素？您是否根据分子上的官能团进行二级分类？

Which are the main drivers to make the structural information and connect them to toxicological properties? Do you make a second level classification by functional group present on the molecules?

相似的物质可能表现出相似的毒理学特性，这是一个合理的初步假设。我们的相似性评估应该能够发现相似的官能团。在手动筛选过程中，我们会进一步审查结构差异如何影响毒理学特性。通常，筛选会使用相当严格的结构相似性标准。

It is a reasonable initial assumption that similar substances might show similar toxicological properties. The presence of similar functional groups should be picked up by our similarity assessment. Further scrutiny on how structural differences impact toxicological profile are made during the manual screening. Generally, screening uses quite tight structural similarity criteria.