Over 60 years of digital computer development have accelerated the creation of drug discovery applications. Lately, these applications have focused on arbitrage opportunities — leveraging mass commodity computing power with novel ab initio calculations. Even small drug companies, like AtomWise and Silicon Therapeutics, race to cure diseases like malaria and cancer via high-volume computation.

Simulation and Drug Discovery

Drug discovery applications rapidly adopt increases in computing power. For instance, D-Wave’s 2048 qbit Quantum Annealer has solved many quantum chemistry challenges by determining the minimum energy states of atoms in molecular structures. Similar tools utilize traditional CPUs and GPUs to interface with proprietary and open source algorithms and estimate molecular interactions. Simulations accelerate drug discovery.

A legacy molecular dynamics simulation.

The Future of Simulation

Anticipating a doubling in computational bits every 2 years (Moore’s Law), a 100,000+ qBit Quantum Annealer will be created in the next ten years. Given sufficient starting conditions, computers will run near-perfect simulations on large structures at exponentially faster speeds.

Future quantum computers may be capable of building atomically accurate models of large scale matter, like an entire human being. Ideally, these simulations will be accessed via virtual reality interfaces — presenting information to users at optimum speed and ease.

Today, drug researchers can evaluate tools for accessibility and communicability: Can I use this application effectively? Is it easy to share my calculations and insights with my collaborators? Both of these questions are addressed at the interface level. Interfaces determine how a user exchanges information with a program and how said information can be shared with peers. Drug discovery is inherently collaborative. Insights need to be shared.

Interfacial Thinking

Friendlier interfaces expand the accessibility and usefulness of information. When complex data is made legible to users of variegated backgrounds, new insights arise. Interfaces are a form of translation.

As quantum computing makes simulation engines more robust, use of these engines sophisticates and is reliant on traditional interfaces. Improvements in power and accuracy must be accompanied by improvements in interfaces. A faster, safer car is not a better car if driving it is unintuitive. At Nanome, we believe that molecular simulation will be made widely accessible via virtual reality. Immersive interfaces will unlock new value by enabling non-experts to understand and implement simulation engines.

Nanome’s Virtual Reality Interface and Quantum Simulation

Compared with current screens, virtual reality interfaces provide an additional dimension of visualization and interactivity with little learning curve. Human beings are natives of three-dimensional space; two-dimensional interfaces actually require users to think in unnatural abstractions. Virtual reality unlocks the full potential of human-computer interaction. Through immersion, we can achieve the maximum cognitive bandwidth for information exchange between users and their (virtual) environment. This bandwidth vital to the intuitive use of quantum computers.

Nanome has made strides towards a better future for drug discovery. Our flagship software enables users to interact with atomic matter as if it were Lego. As quantum-powered simulation engines of the future become available, we’ll spring on every opportunity to integrate them with our immersive interface. In fact, it will be necessary.