Our Approach
At NovaMechanics, we provide cutting-edge computational solutions to accelerate data-driven innovation, decision making, drug discovery, materials, and chemicals science.
Research
We apply top-down and bottom-up AI-assisted strategies to harvest and curate data of the highest quality.
Processing
Strict data management, QC, QA, and FAIRification processes ensure data completeness, quality, harmonisation, and balance.
Development
Data is enriched, analysed and fully exploited to develop validated and robust models and innovative products.
Our Services
Data-Driven Drug Discovery
✔ Structure- & ligand-based virtual screening
✔ AI bioactivity & toxicity predictions
✔ De novo molecular design & optimisation
✔ AI bioactivity & toxicity predictions
✔ De novo molecular design & optimisation
Materials Modelling & Simulations
✔ Molecular dynamics
✔ Quantum simulations
✔ Rietveld refinement
✔ Digital twins
✔ Safe-by-design materials (re)design
✔ Quantum simulations
✔ Rietveld refinement
✔ Digital twins
✔ Safe-by-design materials (re)design
AI & Machine Learning
✔ Predictive modelling & AutoML
✔ Read across
✔ Risk & hazard assessment
✔ Custom ML/AI models for materials, chemistry, and pharma
✔ Read across
✔ Risk & hazard assessment
✔ Custom ML/AI models for materials, chemistry, and pharma
Data Science & Analytics
✔ Advanced statistics
✔ Hypothesis testing
✔ Design of experiments
✔ High-dimensionality data visualisations
✔ High-performance computing
✔ Hypothesis testing
✔ Design of experiments
✔ High-dimensionality data visualisations
✔ High-performance computing
Data FAIRification
✔ FAIR compliance evaluation
✔ Metadata standardisation
✔ (Meta)data structuring & formatting
✔ Provenance tracking
✔ Repository integration
✔ Metadata standardisation
✔ (Meta)data structuring & formatting
✔ Provenance tracking
✔ Repository integration
Databases
✔ Data management ecosystems
✔ Data enrichment
✔ Cloud-based knowledge management
✔ Specialised database development
✔ CRM systems
✔ Data enrichment
✔ Cloud-based knowledge management
✔ Specialised database development
✔ CRM systems
SaaS Development
✔ Custom cloud-based platforms
✔ Secure, scalable infrastructure
✔ User-centric interface design
✔ Integration with tools & databases
✔ Ongoing maintenance & support
✔ Secure, scalable infrastructure
✔ User-centric interface design
✔ Integration with tools & databases
✔ Ongoing maintenance & support
Innovative Products
✔ AI-driven tools
✔ Interoperable platforms
✔ Regulatory-ready solutions
✔ Modular design
✔ Validated scientific workflows
✔ Interoperable platforms
✔ Regulatory-ready solutions
✔ Modular design
✔ Validated scientific workflows