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 used include

• Pharmacophore and shape-based virtual screening
• Ligand-based drug design
• Scaffold hopping
• Design of screening library
• QSAR analysis and optimization

Information obtained from a protein structure and its complex with a ligand bound in the active site allows unbiased identification of protein-ligand interactions, including the amino acids making hydrogen bonds with the ligand, interactions with solvent, hydrophobic interactions, etc. Experience shows that the combination of in silico screening with smart small molecule virtual library design, while demanding substantially less resources than traditional high throughput screening, may provide valuable results at the start of a drug discovery project. Thus, from a large library a small number of candidates can be selected for experimental tests and further optimization. The computer model of the protein binding site used in the initial stages of the project, will of course still be able to assist ligand optimization at the later stages of the process.

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).