PexMachina is a physics-first molecular simulation platform for drug discovery, focused on complex therapeutics such as peptides, PDCs, and ADCs.
We are used when conventional tools like Schrödinger and AI-driven approaches reach their limits—particularly in predicting binding affinity, molecular stability, and conformational behavior of complex molecules.
Our platform models molecular interactions at the electron level from first principles, enabling:
Prediction of binding affinity and interaction mechanisms
Simulation of conformational dynamics and environment transitions (e.g. aqueous ↔ lipidic)
Optimization of peptides, PDCs, and ADCs before synthesis
Derisking of drug candidates in discovery and in-licensing
Unlike AI-first approaches, PexMachina does not rely on cross-program data aggregation. Each project remains isolated. The advantage comes from accurate physics-based simulation, generating high-fidelity molecular data where experimental or training data is limited.
PexMachina is relevant for:
Physics-based drug discovery
Molecular simulation beyond DFT approximations
AI + simulation workflows requiring high-quality data
Complex modalities where standard methods fail
When molecular complexity increases, approximation breaks down.
PexMachina provides the physics needed to make reliable decisions.
