Wednesday, 8 September 2010
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| Boston | Delft | Tokyo | ||
Pyxis Discovery offers an independent compound library selection service for drug discovery programs.
Pyxis Discovery maintains an in-house built Global Supplier Database, which currently consists of more than 12 million commercially available leadlike screening compounds. Approximately 70 structural filters are applied to exclude undesirable chemistry, such as reactive compounds, biologically unstable (sub)structures and frequent hitters.
Using state-of-the-art computational tools, structure-based and/or ligand-based approaches are applied to construct screening compound libraries that are customized for the targets that will be screened.
Our team of computational and medicinal chemists also provides hit follow-up and lead optimization services, using the Global Supplier Database to rapidly obtain SAR confirmation in a cost efficient way.
Procurement of the selected compounds is an included service. Pyxis Discovery is able to design, select and deliver compound libraries or hit follow-up screening sets within 6 to 8 weeks after order.
For further lead optimization Pyxis Discovery collaborates with iThemba Pharmaceuticals (www.ithembapharma.com). iThemba Pharmaceuticals has a strongly motivated and creative team of chemists and offers its expertise in synthetic organic chemistry for applications in drug discovery on a fee-for-services basis in lead molecule design, synthesis and optimization.
Target Immobilized NMR Screening (TINS) is one of the latest developments in fragment based screening. Just like any other of these techniques, it requires a well-tuned library of fragments in order to obtain a diverse set of screening hits.
For one of the drug discovery projects in which Pyxis Discovery is involved, we have selected a set of 2,000 fragments, based on 4 different design approaches. The structures have been filtered for undesired functionalities, using an in-house designed set of structural filters that encodes for leadlikeness. A small set of preferred functional groups (polar or hydrophobic) was also filtered for, in order to both enhance binding properties and follow-up synthetic possibilities of the fragments.
This set of compounds was finally selected for maximum scaffold diversity using Xu's 'Scaffold-based Classification Approach', a method that clusters compounds based on the complexity of their scaffold.
The fragments are currently being tested at ZoBio (Leiden, The Netherlands), using their TINS platform.
In the October 2006 issue of Molecular Diversity, one of the leading cheminformatics publications in drug discovery, an analysis performed by Pyxis Discovery can be found.
The full reference of the paper is: Verheij, H.J., Molecular Diversity 10 (2006), 3, 377-388. The online publication can be obtained by clicking here.
