Abstract
Traditionally, chemists and material scientists rely on the slow and serendipitous trial-and-error process for discovering and developing new chemicals or materials. However, the conventional one-at-a-time, or one-by-one, methods are not capable of matching the pace of present-day material development. For example, in the area of drug discovery, it has been estimated theoretically that the number of possible drugs with molecular structures and weights attractive for pharmaceutical activity screening is 1018. This number is ~103 times larger than the number of chemical substances available from commercial sources or in-house collections. This number is also ~5×1010 times larger than that listed in the Chemical Abstracts Service (CAS) database. It is impossible to screen the pharmaceutical activities of such a large number of potential drugs by using traditional one-by-one methods. For organic substances, if each substance contains more than 30 atoms of H, C, O, N, and S elements, the number of potential stable molecular structures is expected to be ~1063. For inorganic substances, possibilities include ~3×103 binaries, ~7×104 ternaries, ~1×106 quaternaries, and ~6×1012 decanaries, which can be made from 75 useful and stable elements in the periodic table. These numbers exclude those with stoichiometric and structural diversity and different orders. Traditional one-by-one approaches will never be able to deal with the screening and optimization of these substances.
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Liu, H., Zhang, J. (2008). Combinatorial Methods for PEM Fuel Cell Electrocatalysts. In: Zhang, J. (eds) PEM Fuel Cell Electrocatalysts and Catalyst Layers. Springer, London. https://doi.org/10.1007/978-1-84800-936-3_12
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DOI: https://doi.org/10.1007/978-1-84800-936-3_12
Publisher Name: Springer, London
Print ISBN: 978-1-84800-935-6
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