On Quantum Theory, Drug Discovery, and Life Sciences Ecosystem in Spain: Interview with Dr. Enric Gibert
In contrast to molecular mechanics, which describes molecules as essentially “balls and sticks” kind of objects, taking into account only geometric parameters and repulsion/attraction between atoms, quantum mechanics describes molecules on a sub-atomic level, taking into account the electronic nature of atoms and bonds. While molecular mechanics is a reasonably practical simplified paradigm that can address many questions about biology and chemistry, quantum mechanics is the only way to be able to truly understand and model the systems and processes the way it reflects reality “at a resolution of electrons.” Because chemical reactions are about electron transfer, quantum mechanics is the ultimate way to “model everything.” The problem with quantum mechanics is that it is a tremendously computationally-expensive thing to implement.
The idea of applying quantum mechanics calculations to various aspects of chemistry and drug discovery is not new, and the theoretical machinery is known for decades. What is new, however, is the technological environment we live in and the contemporary context for applying quantum mechanics using modern hardware and software. Owing to exponential growth of computational power and tremendous progress in machine learning and artificial intelligence, the applicability of quantum mechanics-based modeling methods is now becoming a practical reality, especially hybrid methods -- those combining “traditional” theoretical frameworks, such as molecular mechanics, with beeding edge quantum theory-based tools.
We have recently explored several use cases of how different companies apply quantum theory to solve various pharmaceutical tasks -- read “12 Companies Using Quantum Theory To Accelerate Drug Discovery” -- and found that the area is gaining industry traction and receiving increasing attention from investors and large pharma and biotech companies.
One of the companies on the list was Barcelona-based Pharmaсelera, which is a combining the power of quantum mechanics with traditional computational strategies in drug discovery, high-performance quantum computing, and artificial intelligence. It a quite an illustrative case to focus on to understand where quantum mechanics stands now in the pharma space.
Back in 2020, I already had an insightful talk with Dr. Enric Gibert, CEO and Co-founder of Pharmacelera, and we discussed the then situation in the field and some promising opportunities.
This time, I decided to catch up again with Dr. Enric Gibert and see how things had evolved over two years -- in the industry and at PharmaCelera. Enric also described the Life Science ecosystem of Spain in broad strokes, which is another exciting topic in its own right.
Andrii: We last spoke in 2020, so it is exciting to see how the industry moved forward with the applications of quantum mechanics-based methods. Are any significant breakthroughs in sight? What is the current state in a nutshell?
Since we last spoke, Quantum Mechanics is attracting more attention from the industry, and it is no longer an area mainly occupied by academia. Companies have realized the value of accurate descriptors to model molecular properties. Quantum-Mechanics describes molecular interactions at the atomic and subatomic level, adding a new degree of accuracy at an additional computing cost. But it is a theory that describes phenomena that simpler methods obviate. For example, QM permits considering the changes in the electron density distribution that occur upon the transition of a drug from the aqueous environment to the binding site in a protein. Furthermore, it is well suited to discern the mechanisms that underlie the mode of action of covalent inhibitors, which are receiving novel impetus in the last years.
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