Molecular Design - Generation & Test Methods

ESTEBAN ALBERTO BRIGNOLE; MARTÍN CISMONDI

Computer Aided Molecular Design: Theory and Practice

Elsevier

Lugar: Amsterdam; Año: 2002; p. 23 - 41

Abstract: This chapter presents the class of CAMD methods that is characterized as generate & test methods. At the macroscopic properties level, these types of methods were first developed for solvent selection and design. For the design of large complex molecules involving a higher level of molecular structural representation than functional groups, most of the procedures also employ generate and test type of CAMD methods. In this chapter, however, only the method based on groups as building blocks is discussed in detail.