September 26, 2017
Quantum computing in Drug Discovery

When you want to explain how nature works, you can describe the different processes on several levels. However, when researchers want to explain interactions between biomolecules, such as proteins, DNA, lipids or even drug interactions and effects, they must descend to the atomic level in order to explain accurately what nature is telling us.


During the last decades, several approaches and approximations have been developed in order to explain how atoms interact among each other in order to explain the motion of non-rigid entities of biomolecules like for example, a protein. Developed methodologies in this field (Novel Prize of Chemistry in 2013), like molecular dynamics and interaction descriptions (e.g. force fields), perform this task precisely allowing us to state hypotheses that cannot be reached in the laboratory. However, when we want to explain how a drug interacts with a protein or how a compound is metabolized, molecular dynamics and force fields display some limitations. These models consider, in a general way, atoms and their interactions as “ball and springs” hampering the study of chemical reactions and the creation of new molecules.


Quantum mechanics approaches, with Dr. Juan Ignacio Cirac as one of the world most renowned expert, have been developed in order to solve this problem. These techniques consider the atomic structure and electron density of each atom and study how new molecular entities are generated, as well as including interactions that cannot be strictly calculated, like π-π interactions. However very promising, also quantum mechanics have limitations. In contrast to molecular dynamics, where a researcher can work with problems of millions of atoms including membranes and solvent effects in the experiment, quantum mechanics studies are limited to hundreds of atoms, due to issues with electron density distribution in the newly generated molecular entities.


During the last years, these issues are becoming less problematic due to the development of quantum computers. Although far from being accessible to the general market, these computers have started to be a reality, thanks to the participation of big companies like Google or IBM.


The main difference with current computers is based on the how information is stored. Current computers use bits to store information, where a bit can be only in two states – 0 and 1-. In the case of quantum computers, the information is stored in qubits – or quantum bits -, what means that the information can be in several states. In this way problems as described above would be approachable without the limitations in the number of atoms studied, opening the doors to the analysis of big systems, like proteins. Right now, beryllium hydride is the biggest molecule calculated, but this is just the beginning.


At Intelligent Pharma, we truly believe quantum computers will boost the drug discovery process in a near future, allowing the discovery of new drug candidates as well as studying more complex systems and problems.


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