In silico drug discovery (computer-aided drug design)
The combination of compound library screening with in silico methods, such as docking, pharmacophore and shape-based virtual screening, scaffold hopping, QSAR analysis and optimization, provides substantial acceleration of the discovery process. Our virtual library used in in silico screening contains millions of purchasable compounds. It has already been pre-filtered to remove e.g. reactive groups and too-lipophilic compounds.
Additional details on our in silico drug design/computational chemistry services can be found at our technology pages.
Our computational chemistry services include
• Pharmacophore and shape-based virtual screening
• Ligand-based drug design
• Scaffold hopping
• Design of screening library
• QSAR analysis and optimization
Schrödinger computational chemistry platform
In our in silico drug discovery services we use state-of-the-art industry-standard molecular modeling and computational chemistry software package from Schrödinger, widely used by professionals across the world.