Our virtual screening services enable the rapid screening of large compound libraries using computational approaches. In this way, it is possible for researchers to explore vast numbers of compounds in silico without the need to synthesize and test each compound experimentally.
This process therefore enhances the speed with which potential new drug candidates can be identified and significantly reduces the time and cost associated with experimental screening.
Our computer-aided drug design (CADD) experts use state-of-the-art systems and software to provide tailored solutions to your drug discovery project. Turn complex data into actionable insights that enhance the success and experience of your drug discovery program.
Virtual Screening Services
Structure-Based Virtual Screening (SBVS):
This type of virtual screening uses the known 3D structure of the target protein to identify potential drug leads. The 3D structure of the target protein can be obtained from X-ray crystallography or NMR spectroscopy, homology modelling, or by using AlphaFold predictions.
Ligand-Based Virtual Screening (LBVS):
In this approach, the focus is on the properties and characteristics of known active ligands or ligand sets rather than the target protein’s structure. Ligand-based methods use molecular descriptors, such as shape, electrostatics, and chemical fingerprints, to search a database of molecules and identify compounds similar to known active ligands.
What Do We Screen?
Commercial libraries
Commercial libraries often provide a diverse range of small molecules, covering a wide chemical space. These libraries are carefully curated to include compounds with diverse structural features, functional groups, and properties, and are usually suitable for rapid analoguing, allowing researchers to explore the chemical space around a hit compound, identifying structure-activity relationships and optimizing properties such as potency, selectivity, pharmacokinetics, or metabolic stability.
As a result this helps to quickly leverage the knowledge gained from the initial hit and provides a rational framework for the discovery and development of new drug candidates.
Commercial providers often offer specialized libraries targeting specific classes of proteins, therapeutic areas, or chemical scaffolds. These targeted libraries can be valuable when working on specific drug targets or focusing on particular disease areas. They may contain compounds with known activity or structural motifs relevant to the target of interest.
Charnwood Discovery can facilitate the shipment of compounds in the required assay format for screening, enabling rapid progression from hit identification to hit optimization.
Custom libraries
Although commercial libraries offer numerous advantages, they may not encompass the entire chemical space or address the specific requirements of a particular research project. Complementing them with custom-made or in-house libraries becomes necessary in some cases to target specific needs or focus areas.
Custom-made chemical libraries represent collections of compounds designed and synthesized explicitly for a particular research project or drug discovery effort. These libraries tailor themselves to meet the project’s specific requirements and goals, and they are not available commercially off-the-shelf. The range can vary from a few dozen to thousands of compounds. The library’s diversity may focus on specific functional groups of interest or aim to explore a broader range of chemical space.
Quality control measures are applied to custom-made libraries, encompassing compound purity assessment, characterization, and confirmation of structural integrity. Analytical techniques such as Nuclear Magnetic Resonance (NMR), mass spectrometry, and High-Performance Liquid Chromatography (HPLC) commonly ensure the compounds’ quality.
Ultra Large Chemical Space
Ultra large chemical space refers to the vast and virtually infinite collection of all possible chemical compounds that can be synthesized or exist within the known chemical universe. It encompasses the vast number of potential small molecules that can be generated by combining different elements, functional groups, and structural motifs.
We can rapidly screen ultra large commercial libraries such as REAL Space, GalaXi, eXplore, Freedom Space and many more.
Do you need a crystal structure for virtual screening?
No, you do not necessarily need a crystal structure for virtual screening. Virtual screening methods can be performed even without a crystal structure of the target protein. There are two main approaches to virtual screening: ligand-based and structure-based.
While having a crystal structure of the target protein is advantageous for SVBS, it is not always a requirement. Homology models or other predicted structures can be used as substitutes when experimental structures are not available.
Did you know...
…that the earliest reported virtual screening campaign was in 1997 in the Journal of Medicinal Chemistry. 2500 molecules were screened against Trypanothione Reductase (TR). Out of 13 molecules tested, 9 displayed micromolar inhibition of TR activity.
Find out how virtual screening services at Charnwood Discovery can support your drug discovery program.
