Computers May Soon Find New Drugs

There is a vast chemical universe of small molecules – roughly 10 to the 33rd power (or a billion trillion trillion) molecules – that can be made using organic chemistry. Trillions of these molecules could lead to therapeutic advances. However, due to the size of this chemical universe, brute force exploration of its contents is doomed to failure, as the synthesis is time and resource intensive. It needs a different strategy.

The goal of modern drug research is to develop medicines that are administered safely, with minimal side effects, and at the same time bind strongly to disease-associated proteins in our body. Yet despite a growing list of validated target proteins in the wake of the Human Genome Project, the rate of new FDA approvals for novel small molecule drugs has stagnated over the past 15 years. Computers May Soon Find New Drugs

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