Annotation and classification of chemical space in chemogenomics
How do we recognise a drug? Can one, by looking at any chemical formula, declare: “it is out of the question that this molecule could act as a drug – it is simply not drug-like!”? Is this a question of intuition or does it lend itself to a mathematical analysis? Using which tools? Lastly, what can we expect from modelling the biological activity of molecules? The complexity of the living world for the moment evades all attempts of a reductionist analysis from the underlying physicochemical processes. However, the ‘blind’ search for drugs, expecting to come across by chance a molecule that illicits the ‘right’ effect in vivo – too expensive, too slow and ethically questionable as it involves many animal tests – is nowadays no longer an option.
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