The whole molecule design approach to drug discovery

An approach to drug design and lead generation is presented which attempts to retain the qualities of traditional drug design and leave control with the bench scientist, whilst harnessing the power of computers to handle the combinatorial explosion of ideas. A computer language, ALEMBIC, is used to collate the ideas of the scientists. The resulting list of potential molecules is then parameterised using whole molecule descriptors. Based on these descriptors, appropriate statistical techniques are used to generate sets of molecules retaining the maximum amount of the information inherent in all possible combinations of the scientists ideas.