To understand this page, please refer to the following publications:

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Feng BY, Shelat A, Doman TN, Guy RK, Shoichet BK.
High-throughput assays for promiscuous inhibitors.
Nat Chem Biol. 2005 Aug;1(3):146-8. Epub 2005 Jul 3.
[Link]

Feng BY, Simeonov A, Jadhav A, Babaoglu K, Inglese J, Shoichet BK, Austin CP.
A high-throughput screen for aggregation-based inhibition in a large compound library.
J Med Chem. 2007 May 17;50(10):2385-90. Epub 2007 Apr 21.
[Link]

Babaoglu K, Simeonov A, Irwin JJ, Nelson ME, Feng B, Thomas CJ, Cancian L, Costi MP, Maltby DA, Jadhav A, Inglese J, Austin CP, Shoichet BK.
Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J Med Chem. 2008 Apr 24;51(8):2502-11. Epub 2008 Mar 12.
[Link]

Molecules selected for High-Throughput Screening:

Randomly-selected molecules:

• Shelat Plate 1
• Shelat Plate 2
• Shelat Plate 3
• Shelat Plate 4

Molecules selected by predictive models:

Predicted Aggregators:

• Shelat Plate 5
• Shelat Plate 6
• Shelat Plate 7
• Doman Plate 1
• Doman Plate 2
• Doman Plate 3
• Doman Plate 4

Predicted Non-aggregators:

• Shelat Plate 8
• Shelat Plate 9
• Doman Plate 5
• Doman Plate 6

Download screening results file here (indexed by smiles string)