Designing of new chemical substances

Consulting in the field of computer design of new chemical substances and their risk assessment


We provide consulting services in the field of computer design of new chemicals, in particular:

and their risk assessment based on the Quantitative Structure-Activity Relationship modeling (QSAR) and/or Quantitative Structure-Property Relationships (QSPR) methods. These methods are based on the statistical-chemometric models binding properties or activity of compounds structurally similar in the group with descriptors coded chemical structure. These methods are currently the "gold standard" in assessing the risk of new classes of chemical substances and are recommended by many international regulations, including European system of management of chemicals REACH. According to the safe-by-design idea, these methods can be applied for designing new substances so as to maximize their usability and minimize potential adverse effects on the environment and human health.

The service includes developement of the statistical model (QSAR/QSPR), its validation and implementation of researches according to the client needs, along with the preparation of recommendations and suggestions. The service is designed for the needs of the customer.



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