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Pre-plated representative sets

For your convenience we have designed and plated sets of 10, 20 and 50 thousand compounds from our screening collections. They are available for immediate delivery in both 96 (1 and 12 columns empty) and 384 (1, 2, 23, and 24 columns empty) well plate formats.

  • Drug-Like Set (DLS) contains 20,160 drug-like compounds selected using diversity sorting from the combined file of HTS and Historical collections. All compounds within the set strictly conform to rules of Lipinski and Veber, and do not bear undesired reactive functional groups.
  • Pharmacological Diversity Set (PDS) contains 10,240 drug-like compounds. Pharmacological Diversity Set is particularly recommended for research on new targets because only biologically relevant chemical space has been searched. Design is based on the use of predicted pharmacological properties of compounds. Each compound from Enamine collection was profiled by over 3,000 activities. Compounds predicted to be toxic are excluded; the others are clustered by their activities.
  • 3D Diverstity Set was selected from the drug-like portion of Enamine HTS collection by application of conformational analysis and shape clustering algorithms. 7 million possible molecular conformations were isolated and sequentially analyzed with respect to diversity of structures, pharmacophores and shapes.

The table below provides comparative information on pre-plated sets. Download SDF files with structures of compounds included in the sets by clicking links in the header.

Parameter

3D DIVERSITY SET

Drug-Like Set

Pharmacological Diversity Set

Number of cpds. 50,240 20,160 10,240
Source

HTS collection
(1.3 million compounds)

HTS collection
(1.3 million compounds)
HTS & Advanced
(1.5 million compounds)
Stock availability 50+ mg 100+ mg 50+ mg
Structure filters MedChem filters
ADME filters Lipinski Ro5, Veber rule, LogS from -6 to 0.5
Additional filters Hybrid approach combining structural analysis, analysis of pharmacophores and 3D shapes No overlap with sets 2009 and no known overlap with competitors none
Selection method 3D Shape diversity Template diversity and
structure diversity
Pharmacological diversity
DMSO Solubility confirmed yes
Formatting 10 mM solutions in DMSO in 96 or 384 well plates (320 comp. / plate); 1 mg in 0.75 mL microtubes 0.5 µmol, Dry film or 10 mM DMSO solutions, Matrix 384 WP, 320 comp. / plate


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