Computer-aided molecular design with combined molecular modeling and groupcontribution

Computer-aided molecular design (CAMD) provides a means for determining mol ecules or mixtures of molecules (CAMMD) having a desirable set of physicoch emical properties. The application range of CAMD is restricted due to limit ations on the complexity of the generated molecular structures and on the a vailability of suitable models for property prediction. A new CAMD methodol ogy that addresses this issue by combining molecular modeling techniques wi th a traditional CAMD approach is presented. The new method includes a new molecular/atomic structure generation algorithm, a large collection of prop erty estimation methods, and, a link to molecular modelling tools. Applicat ion of the new CAMD method is highlighted through two industrial examples. (C) 1999 Elsevier Science B.V. All rights reserved.