HTuO Biosciences

Designing the future of molecules


What are we working on?

HTuO Biosciences is building next-generation deep technology tools for understanding molecular scale interactions. The proprietary physics based molecular modeling solution allows for very accurate study of drug interactions. Our long-term vision is to unlock currently undruggable targets in order to address unmet medical needs. To do so, we believe that a new approach is needed.

Why are we focused on drug optimization?

The process of developing drugs is slow and expensive. Despite advances in genomics, chemistry, biology and computers, one major field has not kept pace in drug discovery: the physics-based simulation of molecules.

Computers have become 200,000x faster since molecular modeling was invented, yet the industry and the researchers are still using the same equations to explain the behaviour of the atoms since the 1970’s - equations which were intentionally simplified for computational speed, at the cost of accuracy.

Introducing high accuracy into modeling gives us and our partners the ability to address the challenges of drug design head-on. A more detailed understanding of how molecules interact, allows for data-driven predictions of the best possible drug design - ultimately leading to fewer drugs failing and more efficacious drugs.


A brand new physics-based approach to molecular modeling.

By re-building the physics from the ground up, we have developed a platform technology that is better able to predict the structure and conformation of molecules.

Running a simulation

HTuO’s tools are built with simplicity in mind. The molecular simulations require minimal setup and configuration, as they utilize no more than 3 atom types per element. Charge calculations are dynamically calculated throughout the simulation, thus bypassing the lengthy setup required by other simulation engines.

New mathematical approach

Our simulations work just like any other molecular dynamics or energy minimization simulation - we take in the coordinates of the system and run it through the appropriate methods to generate the answer. However, the math we use to calculate the energy of the system is completely different from what is being used in the field today - our mathematics allows for a superior representation of what is happening at the atomic level.

Core applications

Our primary objective is to utilize the technology to develop drug optimization applications. There are also further applications in material sciences and complex biophysics, which are currently outside our scope.


HTuO’s simulations include dynamic charge calculations

Charge calculations are built in to our simulations, and correctly adapt to changing situations, delivering higher accuracy and eliminating the need for charge parameterization. This will enable better simulations, ranging from drug design to bulk solvent.

The partial charges of water are a function of the environment. Using HTuO’s Force Field, we can correctly calculate the changes in charge on interacting water molecules. This is despite HTuO’s Parameterization for Oxygen leaving water dimers out of the training set.

HTuO’s Force Field is capable of simulating dissociation - a common chemical occurrence in natural systems.

HTuO simulations include proton transfers

In our training set, we see proton transfers between different functional groups, mimicking the interactions that would naturally occur.

In the example presented above, we identified transfer events which predict protons being passed between an Imidazole (pka ~7.0) and a carboxylate group (pka ~5)

HTuO’s Atomic Model goes further

Our platform correctly maintains the structure of ice, without explicit parameterization for water molecules.

The training set for our force field parameterization includes alcohols and cyclic structures that contain oxygen, but not water itself. Our platform was able to correctly maintain the structure of Ice in both Molecular Dynamics simulations and using energy minimization algorithms.

Comparing Our Accuracy

Using AMBER’s own test for testing force fields, our tools are able to better predict the configurations of molecules in a head-to-head test. It improves the accuracy for the location of atoms, bond lengths and angles between atoms. AMBER cannot predict charge.

Demonstrating consistent improvement

Parameterization of the HTuO Force Field has steadily improved, even as we continue to add new atoms. Current simulation accuracy is now on par with AMBER simulations for a wide variety of testing data molecules, which are not included in the parameterization data.

Upcoming Events

October 12th and 14th, 2022

HTuO Biosciences will be virtually attending BioJapan 2022, the premier biopharma partnering conference in Japan. Please contact us through the partnering platform or email us directly at to set up a partnering meeting.

October 4th and 5th, 2022

HTuO Biosciences will be attending BioPharm America virtually. Please contact us through the partnering platform or email us directly at to set up a partnering meeting.

Latest News

April 20th, 2022

HTuO Biosciencs closed an oversubscribed $1.5M USD angel funding round, focused on hiring key staff members, completing R&D milestones and taking their molecular modeling tool to market.

March 28th to 31st, 2022

HTuO Biosciences will be attending BIO-Europe Spring. Please contact us at to set up a partnering meeting.


Dr. Anthony Fejes

Co-Founder and CEO

Alex Shynkarenko

Co-Founder and CTO

Dr. Yi-Hsuan Lin

Research & Development Lead

Emily Wilson

Scientist - Molecular Modeling, Development

Dr. Ahmed Ayoub

Scientist - Computational Chemistry

Ahmad Navid

Scientist - Force Field Parameterization

Jacek Mis

Director of Business Development

Vladimir Nikolic

Software Engineer

Samantha Schoffer

Office Manager


We are looking for creative people to join our team.

Connect with us

400-610 Main St
Vancouver, BC, Canada
V6A 2V3

We're happy to discuss partnerships and collaborations. If you'd like to learn more about our platform send us an email.