Principle of Atomic or Molecular Parameter-Data Processing Method

Principle of Atomic or Molecular Parameter-Data Processing Method 

Two Different Strategies for Structure-Property Relationship Investigation 

3-dimentional molecular descriptors have been proposed. The 3-dimensional molecular design is very useful for drug design work. 

According to the types of chemical bonds of substances, chemical substances can be roughly classified into three categories substances with ionic bond, covalent bond or metallic bond. Substances with different chemical bond should be described by different sets of atomic parameters or molecular descriptors. In this chapter, we firstly describe various commonly used atomic parameters and molecular descriptors, and then discuss the suitable parameter sets for the substances with different chemical bonds. 

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