Molecular design has not only the ambition to explain and answer fundamental biological questions but also to find new chemical tools that can be effectively used to interfere with physiological and pathological networks. Several techniques belonging to different disciplines, like a broad range of computer-aided techniques, chemical data mining, bioinformatics and methods from statistics to artificial intelligence, are currently used to guide and speed-up the early-stage development of new bioactive components. This massive amount of techniques, aiming at linking chemical and biological data, has multiplied research efforts, but raised the question whether new applications may result in over-complicated and compartmentalized research paradigms. On the other hand, some examples highlight the usage of parsimonious models but their application in all the steps of molecular-design is far from being trivial. Here we present examples and suggest practical possibilities to emphasize the adoption of the lex parsimonae principle for linking biological and chemical data in molecular design.

Applying the law of parsimony in molecular design

245th National Meeting (2013)

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