Pre-plated libraries

Using our decade-long experience in Cheminformatics we have analyzed the Specs compound repository and designed several focused compound libraries, which are available as pre-plated sets.

World Diversity Set 3: 10,000 compounds that have been selected specifically to maximize the geographical diversity of the library. The compounds comply to several of the most important drug-like rules including those of Lipinski and Verber.

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Natural product selection: our complete natural product repository is available as a pre-plated set.

Kinase Targeted Library: using Eidogen-Sertanty's Kinase Knowledgebase, a library of 2,720 compounds focused toward inhibitors of several protein kinase families was designed. The selected compounds were predicted to have good bioavailability and activity against a series of therapeutically relevant kinases.

A subset was experimentally validated through screening conducted at Memorial Sloan-Kettering Cancer Center against several of its in-house targets leading to a 5-fold increase in hit rate relative to the original primary screening data.

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Fragment library: using the Astex rule of 3 filters in combination with our in-house property filters 4,536 compounds were selected to design this pre-plated set of small molecules with a molecular weight of less than 300 Dalton.

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Repurposing library: Drug repurposing is the application of existing drugs for use in a different disease. Such an exercise holds many advantages over traditional drug discovery processes. It reduces the costs and development time and, since these drugs already have successfully passed clinical trials, detailed information on their pharmacology, formulation, dose, and potential toxicity is available. Despite all the benefits, a comprehensive library of compounds that have reached phase 1 clinical trials is not commercially available.

The Broad Institute of MIT and Harvard in Cambridge, Massachusetts, have made a large-scale, systematic effort in building the Drug Repurposing Hub, searching open and proprietary databases for clinically tested drugs. Approximately 10,000 small-molecule drugs with disclosed structures were found to have reached clinical development, but most of these drugs are not widely available for commercial screening. In the end, 5,691 unique compounds were purchased from 75 chemical vendors to assemble the library.

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