Molecular modeling is a foundation of computer aided drug design (CADD). Initially naive and oversimplified approaches introduced over half a century ago, gradually matured into sophisticated, fully-estabilished tools. In addition to scientific advances, these tools nowadays benefit from the availability of extensive datasets, substantial computational resources, and proliferation of machine learning techniques. Consequently, CADD is now being widely used to accelerate and optimise drug design process across all its stages.
We specialize in the following aspects of molecular modelling:
- biophysical descriptors: 2D, 3D, and physicochemical descriptors, molecular fingerprints
- QM calculations for conformational analysis and force field parameterization of drug-like molecules,
- target protein modelling: homology modelling and refinement of protein structures, binding site annotation, hydration analysis, simulations of protein dynamics & conformational variability,
- lead compound optimisation: simulation-based free energy methods for absolute and relative affinity assessment.