DIVERSet™ Diverse Screening Libraries
Structurally diverse libraries with extensive pharmacophore coverage
Introduction
ChemBridge’s two, complementary DIVERSet™ libraries provide diverse libraries of 50,000 compounds each for primary screening. Each DIVERSet™ library (the DIVERSet™-EXP and the DIVERSet™-CL) is designed to provide the greatest coverage of pharmacophore space within 50,000 compounds while maintaining structural diversity. The two DIVERSet™ libraries have also been designed to be complementary so that they can be combined to create a 100,000-compound diversity library. The DIVERSet™ library approach has been applied successfully to multiple releases of the DIVERSet™-EXP library since its initial launch and has led to more than 100 citations in peer-reviewed scientific publications. The DIVERSet™ library approach has been applied to create a second, complementary library, the DIVERSet™-CL library.
DIVERSet Selection
Compounds represented in the DIVERSet™ libraries are carefully selected to provide the broadest pharmacophore space coverage possible within a 50,000 compound set of diverse structures. Stringent druglike and desirable chemical group filters coupled with a 3D conformer analysis, are used in selecting a premium set of diverse, druglike compounds for each set with maximum pharmacophore coverage.
- The 50,000 compound DIVERSet™-EXP library is selected from ChemBridge’s EXPRESS-Pick™ Collection stock of more than 500,000 handcrafted compounds.
- The 50,000 compound DIVERSet™-CL library is selected from ChemBridge’s Combinatorial Libraries stock of more than 300,000 parallel-synthesized compounds based on novel scaffolds designed by ChemBridge.
The DIVERSet™ small molecule screening libraries allow clients to efficiently explore extensive druglike, pharmacophore space with each unique 3-point pharmacophore representing a potential interaction between a compound and a biological target. The DIVERSet™ libraries are ideal tools for initial screening programs that require high diversity and quality druglike and leadlike compounds. The DIVERSet™ libraries are well recognized and proven primary screening tool for a wide range of both validated and new biological targets; please contact us to learn more about publications citing the DIVERSet™ libraries.
Filtering and Pharmacophore Analysis
To ensure a competent and diverse set of compounds within the DIVERSet™ libraries, ChemBridge applies a range of filtering methods, including:
- Filtering for enhanced physiochemical properties while allowing exploration of available chemical space: MW ≤ 500, clogP ≤ 5, tPSA ≤ 100, rotatable bonds ≤ 8, hydrogen bond acceptors ≤ 10 and hydrogen bond donors ≤ 5
- Removal of non-drug like compounds and undesirable chemical groups (e.g. Michael acceptors, crown-ethers & analogs, disulfides, epoxides, etc.)
- Removal of structural, salt, and tautomeric duplicates
A full 3D conformational analysis method is then used to identify all 3-point pharmacophores presented within the subset of filtered compounds. The seven types of interaction centers used to create the 3-point pharmacophores are hydrogen bond donors, hydrogen bond acceptors, positive charge centers, aromatic ring centers, hydrophobic centers, acidic groups, and basic groups, and a structural diversity measure is applied to select a 50,000 compound set that displays the largest coverage of pharmacophore space while maintaining a high level of structural diversity.
Formats
- Economically priced, pre-plated sets of 10,000 to 50,000 compounds for each DIVERSet™ library in 96-well format (384-well format also available) as DMSO solutions in a wide range of umol and mg quantities.
- For libraries up to 100,000 compounds plates from the two DIVERSet™ libraries can be combined and the DIVERSet™ libraries can be combined with other diversity or targeted/focused libraries offered by ChemBridge.
- Compounds represented in the DIVERSet™-EXP and DIVERSet™-CL diversity libraries can also be individually selected from our main stocks. Please inquire for information on minimum mass per compound for custom selections.
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