Our areas of expertise include the following structure-based technologies:

Machine learning. We have applied machine learning techniques to different scientific domains including the development o new scoring functions.

De novo drug design. This technique is useful in order to generate novel patentable molecular entities which are optimised for binding at a given active site.

Virtual screening. In silico exploration of the available chemical space within the active site of a given target using tailored virtual libraries of compounds (for instance, natural products, commercially available compounds, drug-like compounds, fragment-like compounds, diversity-oriented libraries, etc.).

Reverse virtual screening. We have developed a molecular docking-based protocol called REBLINDS (REverse BLIND Screening) that allows us to screen a set of active compounds against a wide range of potential targets (either across one or more protein families, or along one or more biological pathways, or both). REBLINDS automatically downloads and sets up the required structures, including, when relevant, the biological units, predicts the potential biding sites, performs the docking-based screening and generates a set of spreadsheets with the results. REBLINDS applications span from finding the primary target for an active compound, identifying desired or undesired secondary targets, drug repurposing, etc.

Lead optimisation. Computer-aided predictions speed up the process of improving the potency, selectivity and ADME-Tox profile of a hit compound.

Retrosynthetic analysis. We can propose viable routes for the synthesis of organic molecules.

Homology modelling. It is often possible to predict, reliably, the structure of a wide range of potential protein targets.

Multi-resolution modelling. We can combine cryo-EM, SAXS, SANS, X-ray and NMR data with other biological information in order to predict the quaternary structure of biological functional complexes.

Molecular simulations and computational chemistry. Molecular dynamics, molecular docking, quantum chemistry for computing chemical properties or to study mechanisms of reaction, etc. Prosciens employs all these techniques on a routine basis.