Our service is to predict the properties of biological drugs by using our innovative approaches to computer molecular modeling. Our services are tailored to the wishes and needs of our clients, which means that each project is unique. Additionally, we can develop new methods for problems that can not be solved using existing methods. Our services include methods, among others:
* molecular simulations: various freely accessible packages, which allow simulations of molecular dynamics,
that is, the calculation of the motion
molecules of drugs in a solvent in time, which provides an insight into the average properties
for example, how strongly the drug binds to a particular receptor: stronger
binding = greater effect of the drug, it makes it possible to determine the stability of the drug, the effect
chemical changes of the drug. Methods are routinely used in industrial
projects (biosimilars and biobeters).
* protein design: our developed ProBiS method (Protein
Binding Sites = protein binding sites) that allows modeling and
changing binding sites on proteins. We have developed
method, which allows the modeling of new proteins and observation
their dynamic properties (https://probis.nih.gov). This method is already successful
used in several projects on projects to improve existing biological medicines
* inverse molecular docking: using our unique binding sites knowledge-base that spans all known protein structures, this
approach allows identification of target proteins for small molecules with the aim of prediction of side-effects and
new activities, which can be applied as drug repurposing.
* molecular docking: our developed CANDOCK method, which allows for a quick check of hypotheses,
whether the medicine binds to
receptor or not, so whether it will be effective or not. The method also makes it quick
checking whether the drug will work on other receptors in / on human
cells, which makes it possible to predict the side effects of medicines. We already have the method
successfully used in industry projects.