AI supported prediction and analysis of the pharmacophores for biologically active compounds design


Artificial intelligence in the field of medical diagnostics and medical devices

The service will include the design of a set of pharmacophores enabling the selection of biologically active compounds, targeting a specific molecular target from databases. In order to design pharmacophores, proprietary software will be used to predict binding sites in the receptor on the basis of molecular dynamics simulations in the cosolvent environment, and AI-based solutions optimising the spatial distribution of pharmacophore-defining features.

Service delivery phases


As a result of the service, the client will receive a set of pharmacophores allowing to search any database of biologically active compounds (or to design chemical structures in-house) and to select/build active and selective inhibitors or compounds with high biological and physicochemical activity.

The client will be able to undertake the following activities as part of the digital transformation process in the company: optimization of the design process of drugs, inhibitors, biologically active compounds.