ActiProbe series · 10,000 compounds
ActiProbe-10K
A 10,000-compound sampling library derived by Jarvis–Patrick clustering from larger ActiProbe / ActiGlobe pools.
ActiProbe-10K is described as a 10,000-compound set assembled from ActiProbe-25, which itself originates from ActiGlobe-50K. Jarvis–Patrick clustering is used to sample a large pool by picking molecules that represent each cluster.
Molecular characterization uses 2D fragment descriptors (a central atom plus neighbors within a defined bond radius). Clusters are groups of similar fingerprints; the centroid is the member most similar to the rest of its cluster. Chemically unique singletons are identified as well. The sampling library is built from centroids and singletons, with additional members taken from the largest clusters.
The same clustering approach is used across ActiProbe sizes from 1,000 to 25,000 compounds, and up to 50,000 in ActiGlobe-50K. Purity is generally at least 95% by high-field 1H-NMR and/or MS.