Created by scientists, for scientists. NovaMechanics develops AI-powered computational solutions for drug discovery, materials informatics and nanoinformatics.
Our technologies support Safe and Sustainable by Design (SSbD) innovation and FAIR data principles, enabling responsible scientific discovery through advanced modelling, machine learning and predictive analytics.
Core Services
From molecule to materials, data to insights. Comprehensive computational capabilities for modern research, including SSbD workflows, predictive toxicology, sustainable materials innovation, and FAIR-by-design data practices.
NovaMechanics develops applied scientific AI workflows that support drug discovery, materials informatics, nanoinformatics, computational toxicology, and Safe and Sustainable by Design (SSbD) decision-making for industry and Horizon Europe projects.
Move from virtual screening to lead optimization with predictive models, molecular design, and computational chemistry workflows.
Design safer, higher-performing chemicals and materials with nanoinformatics, multiscale modelling, and SSbD-ready assessment pipelines.
Build findable, accessible, interoperable, and reusable data ecosystems that strengthen scientific collaboration and regulatory readiness.
See how our methods support EU research, digital twins, computational toxicology, and translational innovation across disciplines.
Featured Software
Powerful tools designed for researchers and data scientists to accelerate discovery.
Machine learning and AI for non-expert users. Advanced modeling without complex coding.
Explore Isalos Analytics Platform
60+ web applications for drug discovery, materials science, and data analytics. Free access available.
Explore Enalos Cloud scientific apps
25+ workflow modules integrating seamlessly with KNIME for enterprise data science pipelines.
Explore NovaMechanics software toolsGlobal Impact
From Horizon Europe to national programs, we partner with leading institutions and organizations worldwide to advance the frontiers of computational science, Safe and Sustainable by Design (SSbD) methods, and impactful research.
Learn & Explore
Access case studies, tutorials, videos, and latest research from our team.
Learn directly from our experts with hands-on tutorials covering tools, workflows, and scientific applications.
Watch VideosStay updated with latest developments, research insights, and announcements from the NovaMechanics team.
Read NewsReal-world examples of how our solutions delivered results across drug discovery, materials science, and AI applications.
Explore Publications