Computer design of chemical compounds

Market demand for new chemicals is constantly growing, both with the need to improve the quality of chemical products already available on the market with the use of new ingredients with improved parameters, and with the development of completely new chemical products responding to new and diversified consumer needs.

The use of modern chemoinformatic methods in computer design of chemical compounds allows for:

• predicting the toxicity and key properties of compounds at the design stage and without the need for synthesis
• extending the set of substances under consideration by including countless modifications to chemical structures, creating opportunities that would not be possible to obtain using only experimental methods
• reducing the time needed to achieve the expected results and increasing the efficiency of the product introduction process
• cost reduction throughout the investment.

QSAR Lab experts offer a wide range of services for the design of new chemical compounds based on computer methods, the application of which is dictated by the specificity of the modeled properties, as well as the availability of information based on which predictions can be made. Moreover, the QSAR Lab offer includes a special approach dedicated to medicinal substances.

Our experts for computer-aided design of chemical compounds use, among others the following methods:

• QSAR models (Quantitative Structure-Activity Relationships) and QSPR models (Quantitative Structure-Property Relationships) for developing the relationship between the structure of a compound and its biological activity and physicochemical properties, allowing for in silico forecasting and optimization of compounds in terms of their physicochemical properties, biological activity and properties of ADMET – adsorption, distribution, metabolism, excretion and toxicity.
• molecular docking and virtual screening – allowing us to predict the activity of ligands towards the active site of the receptor and to select the best candidates for further in vitro and in vivo research. The applied methods enable both designing compounds based on the receptor structure (SBDD – structure-based drug design) and designing compounds based on the ligand structure (LBDD – ligand-based drug design).