COMPUTER-AIDED MOLECULAR AND MIXTURE DESIGN WITH SPECIFIED PROPERTY CONSTRAINTS

A general methodology for computer aided molecular and mixture design with specified property constraints has been developed. This methodolo gy decouples the problem of generation of molecular structures from th e problem of determination of the optimal design. It also incorporates relationships between molecular structures and molecular as well as m ixture properties. The CAMD-methodology is divided into four stages. T he first three stages deal with the generation and screening of feasib le chemical compounds and the last stage deals with the final selectio n/design of molecules and/or mixtures. The flexibility of the CAMD-met hodology lies in the fact that it can generate problem-specific method s of solutions for various CAMD applications. The reliability of the C AMD methodology lies in the fact that it uses methods for prediction o f properties in a consistent manner and within the limits of their app lication range. Examples highlighting the different features of the CA MD-methodology are presented.