Computer-aided drug design (CADD) is a central part of so-called “rational drug design”, pioneered in the last century by companies like Vertex. Over the last decades, CADD had great influence on the way new therapeutics are discovered, however, it also showed limitations due to modest accuracy of computational tools.
The majority of software tools used for computational chemistry and biology rely on molecular mechanics -- a simplified representation of molecules, essentially reducing them down to “balls and sticks”: atoms and bonds between them. In this way it is easier to compute, but accuracy suffers greatly.
In order to gain adequate accuracy, one has to account for the electronic behavior of atoms and molecules, i.e. consider subatomic particles -- electrons and protons. This is what quantum mechanical (QM) methods are all about -- and the theory is not new, dating back to the early decades of the 20th century.
However, quantum methods are extremely computationally costly -- so much that it was a prohibitive barrier for the quantum theory to really influence the practical side of things until very recently.
Nowadays, due to an exponential growth of available computing power, quantum methods are finally becoming valuable tools in scientists’ hands.
Recently I did a brief research and gathered a list of computational startup applying quantum theory to drug discovery to tackle practical use cases. One prominent example is Barcelona-based computational startup Pharmacelera, which develops disruptive solutions for computer-aided drug design.
I talked to Dr. Enric Gibert, CEO and Co-founder of Pharmacelera to get a better understanding of how quantum methods can boost modern pharmaceutical research:
The "Two Enrics": Dr. Enric Gibert (CEO) and Dr. Enric Herrero (CTO)
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Topics: Emerging Technologies