Chemical genomics: a challenge for de novo drug design

De novo design provides an in silico toolkit for the design of novel small molecular structures to a set of specified structural constraints. With the avalanche of bioinformatics data, de novo design is ideally suited for exploring molecules that could be useful for chemical genomics. The design process involves manipulation of the input, modification of structural constraints, and further processing of the de novo generated molecules using various modular toolkits. The development of a theoretical framework for each of these stages will provide novel practical solutions to the problem of creating compounds with maximal chemical diversity. This short review describes the fundamental problems encountered in the application of novel chemical design technologies to chemical genomics by means of a formal representation. This notation helps to outline and clarify ideas and hypotheses that can then be explored using mathematical algorithms. It is only by developing this rigorous foundation that in silico design can progress in a rational way.