New Applications of Computers in Chemistry (pages 111–123)
Prof. Dr. Ivar Ugi, Dipl.-Inform Johannes Bauer, Dr. Josef Brandt, Dipl.-Inform. Josef Friedrich, Dr. Johann Gasteiger, Dr. Clemens Jochum and Dr. Wolfgang Schubert
Article first published online: 22 DEC 2003 | DOI: 10.1002/anie.197901111
The design of entirely new syntheses, and the classification and documentation of structures, substructures, and reactons are examples of new applications of computers to chemistry. The starting point is a mathematical model of constitutional chemistry based on the extension of the concept of isomerism to ensembles of molecules.