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Company description

ModelMole is an AI drug discovery company founded in 2023 and headquartered in the United Kingdom. The company develops an autonomous, infrastructure-agnostic platform for molecular design and optimisation, combining physics-based computational chemistry with machine learning to discover novel therapeutic candidates. ModelMole serves clients across oncology, antimicrobial development, regenerative medicine, and cosmetics, and is registered in England and Wales (No. 14909542).

The company's stated mission is to empower organisations to explore unknown chemical space and discover new drugs by drawing on expertise across chemistry, physics, machine learning, and software development, with the aim of enabling medicines and platforms that deliver societal and environmental benefit.

Core Platform and Technology

• Built around a proprietary swarm AI system that orchestrates multiple models in parallel, cross-referencing predictions to quantify confidence levels.
• Automatically fills data gaps using molecular dynamics, quantum mechanical, and docking calculations.
• Incorporates an automatic active learning loop that iteratively improves predictions with each problem solved, allowing the platform to explore sparse regions of chemical space where conventional ML models typically fail.
• Fully autonomous and infrastructure-agnostic, capable of running on environments ranging from enterprise compute clusters to a single workstation.
• Supports the full discovery pipeline, including drug design, delivery, formulation, stability, and optimisation.

Active Research Programmes

• Targeted radiotheranostics for oncology applications.
• Antimicrobial peptides and peptide-drug conjugates.
• Transcription regulator discovery.
• Collagen repair peptides for soft tissue regeneration.

Publications, Partnerships, and Support

• Research is published in peer-reviewed journals including the Royal Society of Chemistry's Physical Chemistry Chemical Physics (PCCP), the Journal of Physical Chemistry Letters, Cell, and Angewandte Chemie.
• Supported by UK Research and Innovation (UKRI).
• Maintains academic partnerships including with the Royal Society of Chemistry.

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Software attributed to ModelMole

• ModelMoleView

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