DIVERSet™ Diverse Screening Libraries


Structurally diverse libraries with extensive pharmacophore coverage

Introduction

ChemBridge offers two, complementary DIVERSet libraries of 50,000 compounds each. Both DIVERSet libraries (the DIVERSet-EXP and the DIVERSet-CL) are 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 200 citations in peer-reviewed scientific publications. The DIVERSet library approach has been applied to create a second, complementary library, the DIVERSet-CL library.

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ChemBridge DIVERSet Library Development Process

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 460,000 handcrafted compounds.
  • The 50,000 compound DIVERSet-CL library is selected from ChemBridge’s CORE Library stock of more than 610,000 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 screening programs that require high diversity and quality druglike and leadlike compounds. The DIVERSet libraries are well recognized and proven screening tools for a wide range of both validated and new biological targets. Please contact us at sales@chembridge.com 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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