UPCMLD & MLSCN Libraries - Diversity Analysis and Diversity Sets

In the UPCMLD and the PMLSC, we are dedicated to the development of small organic compounds as biological probe molecules. Accordingly, we synthesize structurally diverse libraries with a broad range of natural product-like scaffolds. Stochastic Clustering Analysis (SCA) of the UPCMLD library reveals 332 fingerprint diversity clusters, normalized to 17.1 clusters/100 cpds, which substantially exceeds the NCI (4.4) and the MLSCN (3.7) libraries, but is lower than the LOPAC collection (42.4). Similarly, the number of unique frameworks/100 cpds is 23.7 for the UPCMLD library, 6.4 for NCI, 10.1 for MLSCN, and 27.6 for LOPAC libraries.

In summary, the chart below demonstrates that the greatest diversity can be obtained with a small, specially designed HTS Benchmark set ("DPset"), followed by 2 drug collections. The UPCMLD collection is considerably more diverse, as measured in normalized clusters and framworks, than commercial libraries.

Since some assays cannot be performed on the entire library, we have developed diversity sets based on an SCA dissimilarity procedure. In addition, a number of much more stringent selection criteria that should facilitate rapid chemistry follow-up were applied for the smallest sets (*). We still recommend, however, that the entire library is screened whenever feasible.

Downloads:

CMLD Library - 85 Compound Diversity & Property Filtered Set (sdf)*

CMLD Library - 115 Compound Diversity Set (sdf)*

CMLD Library - 327 Compound Diversity Set (sdf)

CMLD Virtual Library of Cyclopropane Amino Acid Mimetics - 500,000 Compounds (sdf)

CMLD Virtual Library of Cyclopropane Peptide Mimetics - 1,000,000 Compounds (sdf)

CMLD-PMLSC Library - 161 Compound DP HTS Benchmark Set (sdf)

MLSCN Library - 5,000 Compound Diversity & Property Filtered Set (sdf)*

MLSCN Library - 15,000 Compound Diversity Set (sdf)

PMLSC 65K Library - 4,150 Compound Diversity & Property Filtered Set (sdf)*

PMLSC 65K Library - 8,532 Compound Diversity Set (sdf)

PMLSC DP-Set Library - 164 HTS Benchmark Set (sdf); for an sd file including calculated ADMET properties for these compounds, click here.

Compounds are registered according to their PubChem SID numbers.

Complete Library SD files are available in PUBCHEM!

 

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