Computer Aided Molecular Design
Theory and Practice
- Luke Achenie, University of Connecticut, Connecticut, USA
- Venkat Venkatasubramanian, Purdue University, Indiana, USA
- Rafiqul Gani, CAPEC, Department of Chemical and Biochemical Engineering, Technical University of Denmark, Denmark
CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique.This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and large complex chemicals, a book on systematic formulation of CAMD problems and solutions, with emphasis on theory and practice, which helps one to learn, understand and apply the technique is currently unavailable.
For scientists and engineers from industry who would like to apply CAMD to solve their specific problems of interest and learn more about CAMD; for educators from academia to use for teaching as part of process/product design courses; and for those who would like to use it as a starting point to further develop and extend the state of the art in CAMD.