Mold2Molecular Descriptors for QSAR
Huixiao Hong, Svetoslav H. Slavov, Weigong Ge, Feng Qian, Zhenqiang Su, Hong Fang, Yiyu Cheng, Roger Perkins, Leming M. Shi, Weida Tong · 2012
Quantitative structure–activity relationship (QSAR) is a mathematical function that can be used to estimate biological activities of compounds based on their chemical structures. Molecular descriptors, the form of numerical descriptions that capture the structural characteristics, are used for QSAR. Mold2 descriptors are calculated from two-dimensional structures. They are freely available to the public (http://www.fda.gov/ScienceResearch/BioinformaticsTools/Mold2/default.htm). In this chapter, we will give a brief description of Mold2 descriptors, and comparison of Mold2 descriptors with molecular descriptors from other software packages. We will also demonstrate applications of Mold2 descriptors in both qualitative and quantitative QSAR modeling.