Compound Libraries

The HTSRC curates and annotates a small molecule library.

In order to benchmark the diversity of our small molecule library, we have performed a principal component analysis using molecular fingerprint descriptors. We have compared our library to a comprehensive database of 5.6 million commercially available screening compounds. Over 79% of the variance of these structures can be described with the "diversity space" plotted in the below figure, and the scatter in the plot suggests that the Rockefeller University library (170,000 compounds, black spots) is reasonably diverse as compared to the large comprehensive catalogue of commercially available screening compounds (5.6 million compounds, beige spots).5.6 million compounds, beige spots

AMRI library (50,000 compounds)

Designed for rapid re-synthesis and analog generation to fully support active hits with medicinal chemistry lead optimization, computer-aided drug discovery, further parallel synthesis, analytical services, as well as scale-up and re-supply capabilities.

AnalytiCon (700 compounds)

A diverse set of natural products and semi-synthetic natural products selected to expand the structural diversity of the HTSRC collection.

BioFocus DPI Library (10,150 compounds)

This library has been designed using BioFocus DPI's proprietary chemogenomic techniques to target kinases, GPCRs and ion channels.

Chem-X-Infinity (4,000 compounds):

This library was developed with a combination of computational and medicinal chemistry expertise. More than 350 scaffolds with biologically relevant pharmacophores were reacted with diverse sets of partners (more than 1,000 diversity points) to obtain final compounds with drug-like properties.

ChemBridge Library (61,000 compounds)

NOVACore is a research intensive, medicinally relevant, library intended to accelerate the hit-to-lead process with built-in SAR and focused libraries available for expanding the SAR of hits.

ChemDiv Library (22,000 compounds)

Structurally diverse compounds based on 125 combinatorial templates.

Enamine Library (68,565 compounds)

Computationally selected from a larger set to include only diverse drug-like compounds , and to provide cost-effective re-supply of hits.

The Greenpharma Natural Compound Library (240 compounds)

This library is a miscellaneous collection of known phytochemicals chosen for molecular diversity and drug-like criteria which have been validated by experts in botany, phytochemistry, medicinal chemistry, and biology. This library contains 55% alkaloids, 20% terpenoids, and various flavonoids, coumarins and phytochemicals.

Life Chemicals Library (30,272 compounds)

Computationally-selected using Accelrys Pipeline Pilot software from a larger pool of 500,000 Life Chemicals compounds in order to expand diversity of the existing collection and to also include groups of 5-10 similar compounds to develop preliminary structure-activity relationships from screening.

LOPAC1280™ (1280 compounds)

The LOPAC 1280 collection is a useful library for HTS validation with proven pharmacologically-active compounds. The library contains high purity, small organic ligands with well-documented pharmacological activities. The library includes compounds with known activities in areas such as apoptosis and phosphorylation and contains well-characterized compounds against orphan receptors.

MicroSource Spectrum Collection (2,000 compounds)

Contains 3 sources: a US drug collection of 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.,an international drug collection of 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., and a natural products collection of 800 compounds , which is a 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.

Pharmakon (900 compounds)

A subset of the PHARMAKON collection, it is a unique collection of known drugs from US and International Pharmacopeia. Unlike competitive products, all compounds within the PHARMAKON Collection have reached clinical evaluation and not simply demonstrated biological activity. Most of the constituent drugs are still in the market.

The Prestwick Chemical Library® (1120 compounds)

90% of this collection are marketed drugs and 10% are bioactive alkaloids or related substances. The Prestwick Chemical Library 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.

SPECS (4051 compounds)

A diverse set of synthetic compounds selected to expand the structural diversity of the HTSRC collection.

NIH Clinical Collection (727 compounds)

The NIH Clinical Collection and NIH Clinical Collection 2 are plated arrays of 446 and 281, respectively, small molecules that have a history of use in human clinical trials.

Chiral Centers Diversity Library (3289 compounds)

Tocriscreen Compounds (480 compounds)