Structure-based virtual screening
is carried out using libraries of commercially available compounds, currently more than 11 million compounds (and additionally about 10 mill. virtual compounds)
Ligand-based virtual screening
is carried out with commercial state-of-the-art software. The searches are made against our libraries of commercially available compounds. Please inquire for further information.
Structure-based lead optimization can be performed if there is a crystal structure of the protein in complex with a relevant ligand.
Conformational analysis. We can provide conformational analysis especially for carbohydrates using in-house software based on a genetic algorithm.
Solubility predictions. We can provide water solubility predictions using various methods.