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Thomas_the_chemist t1_istf5lu wrote

Reply to comment by geirrseach in How do new drugs get invented for diseases etc? How do we know that a very specific combination of chemicals will get rid of a curtain illness? by DemetrioGonz

This is the answer right here.

Edit: I feel like it's worth adding a comment about how big chemical libraries are and how big chemical space is. For the uninitiated, "chemical space" is the number of different molecular structures that can be made. For drug-like molecules, an oft-quoted number is on the order of 10^30 to 10^60 different chemical compounds. This is an astronomically large number; think "number of stars in the known universe" large. For perspective, the largest screening libraries are in the millions of compounds (10^6) and virtual screening libraries are in the billions (10^9), but they're always getting bigger. Finding new drugs is truly an undertaking.

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pressurecan t1_isvmb3o wrote

Woah I just had a thought. But first, is the reason they are getting bigger based on manual or computer programmed input (probs a combination of both)? Like do we have program that has a set of laws that say create this compound based on 118 elements, but if it’s this element don’t add this element, and if it’s this element and this element don’t add this many bonds etc,? Also, when you do these screenings, does a computer program run through a combination of compounds and targets and how they interact? This is so fascinating.

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