High-throughput structure-based and ligand-based virtual screening to identify promising drug candidates efficiently and accurately using advanced computational modeling and molecular simulation approaches.

We implement and use intelligent technologies that can constitute an important part of the R&D project and facilitate the decision-making process, both scientific and business. Our goal is to combine specialized knowledge in chemistry and data analysis to meet customer needs. We offer advice on data analysis based on machine learning and artificial intelligence (AI) methods. We can support research at every step, from validating measurement methods through exploring existing scientific databases to chemometric analysis. Using machine learning and artificial intelligence methods allows us to identify key patterns in your data, determine relationships between variables, and estimate chemical substances’ biological activity/physicochemical properties.

Our training is conducted by a research team composed of specialists in the field of computer design and analysis of new, safe chemicals, nanotechnology, nanotoxicology, chemical statistics, and chemometrics.

Advanced Molecular Dynamics (MD) simulations for biomolecules and materials, including custom force field development for metalloproteins and metal–ligand systems. From atomic-level insights to predictive modeling.

High-accuracy quantum mechanical (QM) calculations for biomolecular fragments, metal complexes, and advanced materials. From DFT studies to reaction mechanism analysis and force field parameterization support.

Comprehensive chemical intelligence services providing structured insights on compounds, reactions, synthesis routes, physicochemical properties, and literature trends to accelerate research and development.