Molecules in Silico: The Generation of Structural Formulae and Its Applications

Computer Chemistry is of quickly increasing importance, in particular since the ∞ood of data is rapidly growing with the introduction of Combinatorial Chemistry using methods of synthesis in large quantities (libraries) and high throughput screening. The accompanying software that allows to optimize such experiments in advance and to economize the cost of measurement afterwards uses in particular mathematical models of molecules and their description. Such models will be described here and the present state of the generation of molecular models in the computer will be discussed, from the mathematical point of view. A brief description of several applications is given.