Graphical Modeling of Combinatorial Chemistry

Combinatorial chemistry

Combinatorial chemistry, which did not even exist fifteen years ago, is a new subfield of chemistry that is starting to provide insights into molecular interactions, biochemical catalysis and drug development. Instead of finding and testing naturally existing compounds for useful activity, the basic aim of combinatorial chemistry studies is to create vast numbers of new, synthetic compounds and...

Combinatorial chemistry.

Concepts of Combinatorial Chemistry and Combinatorial Technologies

Combinatorial Chemistry and Combinatorial Technology (CC/CT) are a new interdisciplinary field joining computerassisted combinatorial chemistry with automated parallel synthesis of chemical ìlibrariesî followed by automated screening. The main purpose of computer assisted combinatorial chemistry is to generate thousands structurally diverse compounds as libraries, maximising their diversity, wh...

Graphical Matrices in Chemistry

Graphical matrices are presented. Their construction via selected sets of subgraphs and the replacement of subgraphs by numbers representing graph invariants are discussed. The last step of the procedure is to apply the method of choice for obtaining the desired double invariant from the graphical matrix in the numerical form. It is also pointed out that many so-called special graph-theoretical...

Evolution of dynamic combinatorial chemistry.

Since its inception in the mid-1990s, dynamic combinatorial chemistry (DCC), the chemistry of complex systems under thermodynamic control, has proved valuable in identifying unexpected molecules with remarkable binding properties and in providing effective synthetic routes to complex species. Essentially, in this approach, one designs the experiment rather than the molecule. DCC has also provid...