What does this compound do to the heart?
Take a compound's effect on several ion channels and follow it through the heart cell to shortening, relaxation, the ECG and the pumping chamber. This is the work behind CorScape.
oNeura · simulation engine by BLACKWEB AI
Simulate biology from the atom up.
oNeura simulates biology and physics at seven scales, from the atom through molecule, compound, cell, tissue and organ to the whole body. Each scale is built from the one below it, so you can ask what a molecule does to a heart and watch every step from the ion channel to the pulse.
Scroll to go down through a heart, one scale at a time.
Organ and organism
The heart, the circulation and the body around them.
The heart is put together from the scales below it. Muscle cells fire and contract, the signal passes from cell to cell across the wall, and the walls squeeze four chambers that fill and empty into the circulation. The ECG is that electrical activity added up, and the pressure in the ventricle comes from those same cells contracting. The rest of the body reacts to the heart, so the model also runs breathing, the kidneys and the reflexes that hold blood pressure steady, and tracks how a drug spreads after a dose.
You get the ECG, arterial pressure and the pressure and volume of the left ventricle on every beat, so you can see whether a change at an ion channel lengthens the QT interval or weakens the pump.
Tissue
Many cells, connected.
Heart cells joined to their neighbours, so a beat that starts in one cell spreads to the next and crosses the wall as a wave. If a drug slows some cells more than others, parts of the wall recover late and the wave can break up. The same scale handles other things that move through tissue, such as oxygen leaving small blood vessels or a biologic drug crossing cell layers and basement membranes, and it runs circuits of firing neurons.
You give it the cells, how strongly they are coupled, and how fast things diffuse.
You get how fast the signal travels and how evenly the wall recovers, which shows whether the beat still spreads in order. For transport, a map of concentration through the tissue and how much of a drug gets across a barrier.
Cell
One human heart cell, electrical and mechanical.
The electrical beat and calcium handling of a human ventricular cell, joined to the molecular motors that make it contract. Calcium release from single release sites, adrenaline signalling, mitochondrial energy supply and gene regulation are optional, and are switched on only when a study calls for them.
You give it the free drug concentration, how strongly the drug acts on each ion channel, and the pacing rate.
You get how long the electrical beat lasts and whether the cell fires again before it has reset, both warning signs for rhythm, along with how far the cell shortens and how long it takes to relax.
Compound and molecule
Start from a structure.
A compound goes in as SMILES. A protein goes in as its sequence, or as cryo-EM or crystal coordinates. The engine builds the three-dimensional shape, works out charge at a given pH and size in solution, places the compound in its binding pocket, and follows binding and unbinding over time.
You give it structures, sequences, and any IC50 values or on and off rates you have measured.
Shown here the hERG potassium channel with the drug astemizole in its pore, from PDB entry 8ZYO.
Atom
Electrons, nuclei and bonds.
Where the electrons sit in an atom or a small molecule, worked out with quantum chemistry. That decides the shape the molecule settles into and how charge is spread across it, in a vacuum or surrounded by a solvent such as water. Heavy elements get the relativistic corrections they need.
You give it the elements, their positions, and the charge and spin state.
You get the molecule's energy, its most stable shape and where its charge sits, which is what determines how it meets a binding pocket one scale up.
Uses
Questions it has been run on.
What happens downstream when an enzyme is blocked?
Block one complex of the mitochondrial respiratory chain and follow the loss of energy supply through to cardiac output and arterial pressure.
Will this formulation stay stable when it is diluted?
Mix a buffered formulation into plasma with different intravenous diluents and track pH, protein charge and the forces that keep particles apart.
How much of a biologic reaches its target tissue?
Model a large molecule crossing cell layers and basement membranes, and how its concentration changes with depth and time.
See what goes in and what comes out at each scale · See what the engine has been checked against
Work with us
Two ways to use oNeura.
Product
CorScape
A simulated human heart for drug discovery and disease research, built on oNeura. It follows a compound or a disease from the ion channel through the heart cell to tissue conduction, the ECG and pressure-volume loops. Simulations start at $2,500.
Visit corscape.aiStudies and partnerships
Bring your own question
For a question CorScape does not cover, we build a model around it. We take on studies and joint development in therapeutics and toxicology, in how biologic drugs travel through tissue, and in biomaterials and agricultural biophysics. You bring the question and the data you hold, and we run the model with you.
Scope a studyTell us what you are trying to find out.
Send the system you study, the decision you need to make and the data you already have.
inquiries@blackweb.ai