Computational chemistry and in silico drug discovery ervices

Structure-Based Drug Design: In silico Drug Discovery

Computational chemistry provides means for the combination of in silico methods, such as compound library screening, ligand docking, pharmacophore and shape-based virtual screening, scaffold hopping, QSAR analysis and optimization, providing substantial acceleration of the drug 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 the possible drug discovery strategies and the use of in silico drug design/computational chemistry methods can be found at our technology pages.

Computational methods offered 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. The software is widely used by professionals across the world. It includes the latest computational tools and methods required for computer based drug discovery (CBDD).