ABSTRACT
In this chapter, the overall aspects of 3D-QSAR methodologies related to drug design and discovery are highlighted. The implication of the most popular widely applied field-based 3D-QSAR approaches, such as comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), as well as their methodologies, including their basis, field-based molecular interaction energy calculation, advantages, and disadvantages, are discussed in detail. In addition, other 3D-QSAR techniques and their implications (such as GRID, MSA, GRIND, RSA, SOMFA, GERM, VolSurf, Compass, CoSA, CoRIA, COMBINE, etc.) in drug design and discovery processes are highlighted in detail.
