Your Partner in
Computational Chemistry

QSAR Reports for REACH (QPRF and QMRF)
Prediction of Biological Activities

Computational chemistry support

Computational chemistry support

Our focus is to provide computational chemistry support and collaboration for industrial and research units.

Our computational chemistry group deals with prediction of properties and biological activities of chemicals (QSAR, ANN, PCA, etc.). We are also very active in computational nano-chemistry. More precicely, we are developing size-dependent all-atom full-particle nanodescriptors.

In many sudies the descriptor values for nanoparticles are extrapolated from small clusters. In our approach, all nanodescriptors are indeed calculated solely from nano-sized structure.

Mainly, the computational modelling is carried out with following software: GROMACS, TINKER, AMBER, GAUSSIAN 09, ORCA, SPARTAN, TURBOMOLE, LAMMPS, PyBioMed package from RDKit, R, Python libraries and CODESSA PRO program packages.

We also have several projects with the companies. On that basis we also perform data analysis, 2D and 3D fingerprint based virtual screening, similarity and substructure search, force-field and quantum chemistry based modelling, descriptor development and calculation, molecular (fragment based) design, property/activity predictions, etc.