PexMachina Inc

About PexMachina Inc

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.