HTuO Biosciences


Designing the future of molecules

image@ronymichaud

What are 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. Designing novel drugs for undruggable targets to go after unmet medical needs is our core motivation.


Why are we focussed on drug optimzation?

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 best possible drug design - ultimately leading to fewer drugs failing and more efficacious drugs.

Technology


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. In the long run, our goal is to apply the technology in designing de novo drugs for undruggable targets. There are also further applications in material sciences and complex biophysics, which are currently outside our scope

Validation


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.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


There are no public events currently planned.

If you’d like to discuss having HTuO participate in an event, please contact info@htuobio.com.

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 market.

March 28th to 31st, 2022

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

Team


Dr. Anthony Fejes

Co-Founder and CEO

Alex Shynkarenko

Co-Founder and CTO



Dr. Yi-Hsuan Lin

Molecular Modeling 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


Career


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.