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World Diversity Set 3
The World Diversity Set 3 is a pre-plated library of 10,000 diverse drug-like screening compounds
which makes full use of Specs’ global acquisition program.

Introduction
A total of 453 different producers from 47 countries worldwide have contributed to this diverse and unique set of compounds. In order to specifically maximize the geographical diversity of the library we have clustered the compounds using various chemical descriptors and favored producers from countries that have no predominant history as suppliers of screening
compounds. Specs provides a total library
management service.

Method
In order to establish a drug-like library the compounds were filtered using structural alerts from our stringent Specs screening guidelines and physicochemical properties. The following criteria were applied:

Mol. Weight <   500 Da
Rotational bonds   10
H-bond donors   5
H-bond acceptors   10
tPSA   140.0 Å2
logP   5.0
logS   -7.0

For the filtered set Kier and Hall topological (valence) connectivity indices were calculated and a principle component analyses was applied. K-means clustering was used on the 8 most relevant components which resulted in nicely spread clusters.

An algorithm was applied on every single cluster with a bias for producers from countries that have no predominant history as suppliers of screening compounds. This resulted in a globally diverse library of compounds whose origin is shown in the
geographical distribution chart.

 

 

  Geographical distribution


 

Demonstration of Diversity
The diversity of the library was demonstrated by the generated Bemis-Murcko fragments and the frequency in which every unique framework occurred. Out a total of 5,267 frameworks, 3,970 were unique. Furthermore 5,064 scaffolds occur 5 times or less and only 6 occur more than 50 times but these are obvious structures like single six-membered rings and six-membered rings tethered by small carbon or hetero atom linkers.

The distribution of the fragment occurrences is included in the distribution charts and is indicative of the diversity of this unique set. Please view these charts in the World Diversity Set factsheet here .

 

 

 

 


 
 
 
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