Searching Spaces of Discrete Solutions: The Design of Molecules Possessing Desired Physical Properties

This chapter presents an algorithmic strategy for the automatic generation of molecules and their screening against a set of constraints that represent the physical properties' values that the desired molecules should satisfy. Functional groups are the essential building blocks for the construction of molecules, allowing the use of group-contribution estimation techniques for the testing of physical property constraints. These techniques are simple, fast, and yield estimates of sufficient accuracy for preliminary screening purposes. The use of more complicated estimation techniques, such as molecular modeling, is unwise at this stage of design. The probability of an ab initio automatic identification of satisfactory molecules at this stage is low, implying that the effort expended for the examination of each candidate molecule should be kept to a minimum.