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ActiProbe-25K


The Collection is a screening set of 25,000 compounds that has been assembled from the ActiProbe-50 library through Jarvis-Patrick clustering. J-P clustering permits sampling of large library pools through selection of molecules that are representative of a group (cluster) within a library. Molecular characterization is based on 2D fragment descriptors consisting of a central atom and neighboring atoms connected to it within a predefined sphere size -- bonds between central and edge atoms. Groups of molecules are based on the structural similarity of fingerprints (bit strings of these fragments), and the centroid has the highest degree of similarity to other members of a cluster. Chemically unique compounds (singletons) with low similarity to other members of the collection are also identified. Sampling libraries are created from centroid and singleton selection along with augmentation with other members from the largest groups.

Purity of compounds in this, and all our collections, is generally at least 95% as determined by high-field 1H-NMR and/or MS.

Inquire structural data in ChemDB format with search feature for download or on a CDRom!

Inquire structural  data in ChemDB format with search feature for download or on a CDRom!

 

BioActive Scroller

ST096084 Nateglinide

ST096084 Nateglinide

Formula: C19H27NO3MW: 317.43CAS: 105816-04-4MDL NUMBER: MFCD00875706Smiles: CC(C)C1CCC(CC1)C(=O)NC(C..
ST096085 Flupirtine maleate

ST096085 Flupirtine maleate

Formula: C19H21FN4O6MW: 420.4CAS: 75507-68-5MDL NUMBER: MFCD00941415Smiles: OC(=O)/C=C/C(O)=O.CCOC(=..
ST096086 Flibanserin

ST096086 Flibanserin

Formula: C20H21F3N4OMW: 390.41CAS: 167933-07-5MDL NUMBER: MFCD00918402Smiles: FC(F)(F)c1ccc(cc1)N1CC..