QT4HC activity summary for 2021, Chapter 2/4: Using Tech to explore Quantum Simulation in Pharma

The purpose of this summary series is to guide you through the concepts of Quantum Tech implementation potential as we have tried to portray throughout 2021.

In order to make your first introduction to Quantum Tech as pleasant as possible, and to facilitate understanding of the fundamentals, we have chosen simplicity over accuracy. Members of the QuantumTalks group can also expand their knowledge of each concept by referring to the reference links that have been provided for each topic, which will provide additional reading materials.?

As we have gathered and shared some insights across the various medical science segments, by the end of this year and throughout 2022, we will be sharing some summary information by segment or concepts or a specific Quantum Tech.

This summary includes 4 chapters:

1. Neuroscience (link)

2. Using Tech to explore Quantum Simulation in Pharma?(This chapter)

3. Uncluttering the mess - from research lab to the hospital surgery - Quantum Optimisation

4. Using Tech to explore Quantum Biology/Chemistry phenomena

Chapter 2: Using Tech to explore Quantum Simulation in Pharma

Since quantum mechanics describes the behaviour of electrons in atoms, it can also be used to describe the basic rules of chemistry. The Schr?dinger equation is used to explain how molecules are bonded and move, referred to as molecular dynamics. Solving the quantum mechanics of molecules is a very computationally intensive task, which is why computational techniques are so critical in quantum chemistry. It was presumed that the pharmaceutical industry would be a promising candidate for the use of a Quantum Computer once it became commercially available.

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As part of our exploration of the Quantum Computing aspect of drug discovery, we wanted to learn what new tool this approach could potentially add to the drug development toolbox.

Having observed this year other methods that addressed protein folding, we wanted to determine if a hybrid approach that combines both classical and quantum computing methods would demonstrate any further advantages.?https://lnkd.in/eja8zABJ

To answer that question, let's break down the drug development process.

Pharmaceutical companies are currently focused on finding/developing the optimal simulation tools, in particular, molecular simulation tools to handle each of the steps in the drug discovery/development process:

1. Creating molecules, from the simplest (peptides) to the most complicated (proteins, antibodies, vaccines)
2. Modelling them in 3D
3. Analysing their interactions between their active sites and targets like cell surface proteins (transmembrane glycoproteins)
4. Identifying contra-indications

In his book Understanding Quantum Computing, Olivier Ezratty summarises the above with a statement he calls "the holy grail of drug development"- understanding the assembly and operation of ribosomes: https://lnkd.in/d-hmDee3

?In order to generate a more high-resolution simulation, startups like Menten.ai offers another way of assessing the right size of molecule (a size known as peptide) using a hybrid approach of classical and quantum computing methods:???https://lnkd.in/debjk4ws

There were two interesting case studies of the hybrid approach provided by Cambridge Quantum and Roche with relation to

1. Quantification of protein ligand interactions. https://lnkd.in/ejyhTVSp
2. Alzheimer’s Drug-protein interaction https://lnkd.in/dSPq7VFh

Our first community discussion in 2022 will break the drug discovery discussion into different segments, in which we will be addressing Oncolgoy, Virology and more.

A quick taste on our community kickoff discussion for Undruggable proteins: https://www.dhirubhai.net/feed/update/urn:li:activity:6884961876388712450/

Next chapter (: Uncluttering the mess - the research lab to the hospital surgery – using Quantum Optimisation

Missed our other chapters ? Please find them here:

1: Neuroscience

3. Uncluttering the mess - from research lab to the hospital surgery - Quantum Optimisation

4. Using Quantum Tech to explore Quantum Biology/Chemistry phenomena (coming up soon)

Are you interested in learning more about Quantum Journey in Neuroscience?

Let us know about your questions, your insights and things you are curious about, so we can include them on our exploration path and share them with you in 2022.