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 100 citations in peer-reviewed scientific publications. The DIVERSet™ library approach has been applied to create a second, complementary library, the DIVERSet™-CL library.

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 500,000 handcrafted compounds.
  • The 50,000 compound DIVERSet™-CL library is selected from ChemBridge’s CORE Library stock of more than 490,000 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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