spectrum collection compound library  (MicroSource Discovery Systems)

Journal: Journal of Chemical Information and Modeling

Article Title: Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells

doi: 10.1021/acs.jcim.3c00220

Figure Lengend Snippet: Reference clustered chemical space (A) with projections of the Spectrum Library (B) and Enamine HTS collection (C). Clusters and centers are represented in color, and projected datasets are represented in black. Clusters 0–5 are represented in purple, red, green, cyan, indigo, and yellow, respectively.

Article Snippet: The Spectrum Collection compound library (Microsource Discovery Systems) was selected as the training dataset because of its wide representation of bioactive compounds, providing an extensive chemical space coverage of the drug-like compounds.

Techniques:

Journal: SLAS discovery : advancing life sciences R & D

Article Title: A Multipronged Screening Approach Targeting Inhibition of ETV6 PNT Domain Polymerization.

doi: 10.1177/2472555220979599

Figure Lengend Snippet: Figure 3. (A) Shown are the results of the PNT domain PCA with compound plates from the Prestwick (335, 338, 339), Biomol (342), Sigma (348, 355), and Microsource (368) libraries. The circles represent the luminescence reading of each well of a 96-well plate. The red bars represent the mean relative luminescence and standard deviation of that plate. Pink circles represent wells that were exposed to only DMSO. An initial screening hit is defined as being more than 2 standard deviations away from the mean (blue circles). (B) Compounds identified as hits in the initial high-throughput screen were retested for a concentration-dependent response in the PNT domain and leucine zipper PCAs. Compounds were tested in duplicate at 1, 3, 10, and 30 µM, and cells were visually examined to determine toxicity or compound precipitation. Those that were not cytotoxic and elicited a similar response in both PCA systems were likely inhibitors of split luciferase reconstitution, luciferase activity itself, or another variable. Compounds 1 and 2 represent examples of artifacts of the original, large-scale screen, whereas compounds 3–5 represent examples of concentration- dependent responses. Compound 1, (±)-pindobind; compound 2, gitoxigenin diacetate; compound 3, rosolic acid; compound 4, gambogic acid amide; compound 5, 3,4-dimethoxydalbergione.

Article Snippet: Screening compounds for the cellular assays consisted of 16,000 compounds from the Maybridge Hitfinder collection, 10,000 compounds from the ChemBridge DIVERset collection, 1120 compounds from Prestwick Chemicals, 1280 compounds from the Sigma LOPAC library, 2000 compounds from the Microsource Spectrum collection, 2697 compounds from the Selleck L1700 Bioactive Compound library, and 500 compounds from Biomol.

Techniques: Standard Deviation, High Throughput Screening Assay, Concentration Assay, Luciferase, Activity Assay