Unique CADD tools for drug discovery

AtomForge’s physics-based force field is the engine that enables us to provide detailed insights into the structure composition and behavior of small molecules.

Common challenges that CADD users face in their drug discovery are related to
structure conformational analysis, molecular dynamic simulations, and free energy perturbations (FEP).

Structure Optimization

AtomForge’s physics-based force field is the engine that enables structure conformational analysis of bond length, angles, and torsions in small molecules.

Molecular Dynamics Simulations

AtomForge powered molecular dynamics simulations generate unprecedented insights into the physical movements and interactions of atoms and molecules in the system of interest.

Free Energy Calculations based on AtomForge

(coming soon)

We are currently developing a free energy calculation with the AtomForge force field at its core. Our aim is to use AtomForge’s unique features, such as dynamic charges, for a more advanced version of the FEP method. We expect to have a functional FEP-type method by the end of Q3 2025.

Core Applications

The primary objective of our technology is to faithfully model the behaviour of drug-target interactions and more accurately predict binding energies, thus allowing better optimization of hit and candidate drug molecules. We have identified pharmaceutical, agricultural chemistry, and AI-based drug discovery companies as our target customers.

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Lead Optimization

Our initial focus is on the drug optimization component of drug discovery, where improved insight can accelerate the process of converting a hit to a lead compound.

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Undruggable Targets

In the longer term, the power of our technology will allow us to generate in-house lead compounds that address unmet needs by focusing on undruggable proteins.

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