Molecular Descriptors For Chemoinformatics Pdf
Molecular Descriptors For Chemoinformatics Pdf
. In this chapter we will describe commonly used molecular descriptors that can be applied to relatively large data sets. These include descriptors that represent properties of whole molecules such as log P and molar refractivity; descriptors that can be calculated from 2D graph representations of structures such as topological indices and 2D fingerprints; and descriptors such as pharmacophore keys that require 3D representations of structures. We conclude by considering how descriptors can be manipulated and combined together. Our emphasis will be on descriptors that are properties of the whole molecule, rather than of substituents. The latter type of descriptor was very important in the development of QSARs, and will be briefly covered in Chapter 4. Minecraft server creator free download 1.2 5 full.