Compound Libraries at the University of Rochester High Throughput Screening (HTS) Core

 The chemical screening facility has three compound libraries available for screening.  The spectrum library is a smaller collection (2000) of structurally compounds that contains natural products and marketed and experimental drugs.  The Chembridge collection is a larger scale collection for hit and lead identification containing 20,000 diverse chemical structures.  We recommend that new investigators begin with a 2000 compound screen of the spectrum collection for assay validation and to generate preliminary data to be followed up with a larger scale screen to identify highly potent compounds.

The Spectrum Collection

The 2000 compounds in the SPECTRUM Collection were selected by medicinal chemists and biologists so as to provide a wide range of biological activities and structural diversity for screening programs with special emphasis on the de-novo assays emerging today. Such content provides the opportunity to evaluate drugs and biochemical tools with known biological profiles and, at the same time, explore the potential of novel structural and topographical diversity manifest in pure natural products. Each compound has a minimum of 95% purity.

Included within the Spectrum Collection are components of:

  • The US Drug Collection: 1040 drugs that have reached clinical trial stages in the USA. Each compound has been assigned USAN or USP status and is included in the USP Dictionary the authorized list of established names for drugs in the USA.
  • The International Drug Collection:240 drugs that are marketed in Europe and/or Asia but have not been introduced in the US. Such compounds have received INN, BAN and/or JAN designations, and are listed in the Index Nominum, the International Drug Directory.
  • The Natural Products Collection: 800 compounds , an unique collection of pure natural products and their derivatives. The collection includes simple and complex oxygen heterocycles, alkaloids, sequiterpenes, diterpenes, pentercyclic triterpenes, sterols, and many other diverse representatives.

http://www.msdiscovery.com/spectrum.html

References

Antczak C, Kloepping C, Radu C, Genski T, Muller-Kuhrt L, Siems K, de Stanchina E, Abramson DH, Djaballah H. (2009) Invest Ophthalmol Vis Sci. 50,3065-3073

Porotto M, Orefice G, Yokoyama CC, Mungall BA, Realubit R, Sganga ML, Aljofan M, Whitt M, Glickman F, Moscona A. (2009) J. Virol. 83, 5148-5155.

Chembridge Diversity Set

We currently have 20,000 randomly selected molecules from Chembridge’s DIVERset library.  This compound collection was selected from the 450,000 compound library to represent structural diversity within the larger library.  Hits can be followed up for structure activity analysis or identification of higher quality leads by computational similarity searching of the larger library for compounds with related structural features.
DIVERSet™ - A "universally" diverse collection of 50,000 drug-like small molecules. The set is rationally selected based on 3D pharmacophore analysis to cover the broadest part of biologically relevant pharmacophore diversity space. A highly recognized and proven primary screening tool for a wide range of both validated and new biological targets.

Click here for data sheet

Legal Terms
ChemBridge Corporation provides compound samples on a non-exclusive basis and retains no proprietary rights on compounds purchased by the client. The client will own purchased compound samples and will be free to use them, as well as any idea, invention, improvement, or discovery related to these compounds made by the client in any manner without royalties or any further obligations to ChemBridge Corporation. The client shall indemnify and hold harmless ChemBridge Corporation against any claim resulting from the client’s use of compound samples. ChemBridge Corporation makes no representation or warranty to the clients, expressed or implied, in regards to the purchased compound samples, including without limitation any warranty of non-infringement, safety, merchantability, or fitness for a particular purpose.

Prestwick Library

The Prestwick Chemical Library® contains 1120 small molecules, 90% being marketed drugs and 10% bioactive alkaloids or related substances, thus it presents the greatest possible degree of drug-likeliness. The active compounds were selected for their high chemical and pharmacological diversity as well as for their known bioavailability and safety in humans. The Prestwick Chemical Library ® was designed to reduce the risk of "low quality" hits, reduce the cost of the initial screening, and accelerate lead discovery.

What's the ideal use of the library?

The strategy we recommend is the "SOSA Approach" (C.G. Wermuth, J. Med. Chem. 2004, 47, 1303-1314). It consists of submitting to the target only a limited number of highly diverse drug molecules for which bioavailability and toxicity studies have already been performed and which have proven usefulness in humans. This initial screening will provide hits that will then be used as starting points for a drug optimization program which will rely on medicinal chemistry expertise. It can be noticed that, if the initial hit has sufficient affinity for the target, it could be immediately tested in patients.

-Taken from the Prestwick Website

Service Request

Download and complete the request form. Once completed, return the form to Alan Smrcka.

Service Request Form