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Chemical Relations

Chemistry has evolved greatly since the 1900’s.  Scientists can now link over 7 million different substances, all in one software program.

  Chematica reaction diagram

Source: Chematica

This revolutionary development in Chemistry has led to new ways in which cheaper and efficient drugs can be manufactured, and also to make new novel compounds each having useful applications. The interconnected database created by Bartosz Grybowski and his colleagues took about ten years to make, which included compiling the jungle of sources needed to create such a database, and, programming the software program Chematica, with rules to follow.

The advantages have already proven themselves through the huge network of chemical pathways. Traditionally, chemists will approach a reaction with the knowledge that they must purify any intermediates produced by a reaction which is destined to a final product. However with Chematica, scientists can avoid the laborious, time consuming and costly process of purifying intermediates (before they can even continue to the next step) and unlock novel drug targets from these ‘one-pot reactions’. An important and highly useful tool of the software enabling the discovery of large families attributing to potential drug targets of more specific diseases such as asthma.

This ‘cut down’ of steps that leads a reaction to a final product more quickly was evident when Grybowski’ and his team found a four-step reaction could be halved which meant that more (double the amount) of the final product could be obtained. Great for small reactions that can eventually be applied for much larger, thousand step, reactions.

The software can take out steps, or paths, that it sees as being inefficient and replace those with not only shorter steps to obtain a final useful product but also to find cheaper ways to do so. An algorithm can do more than a human brain, and in this case come up with better ways that a chemist would otherwise not have thought of.

 chem 2

Source: One-Pot Reactions

Having said this, good science relies on good observation that comes from the ability to be innovative and creative, replacing chemists with an algorithm will eliminate the creative part of organic synthesis of novel compounds, which to some could be considered an art. Creativity is a huge process for finding and designing new reactions. Could programs such as Chematica take over the world of Chemistry? Or will Chemists stand tall and out-do similar software with their brilliant creative ingenuity?

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