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Fragment Libraries

Overview

 We have developed software to generate a number of fragment-based screening libraries for our own use. Given our internal success, we have used the same  methodology to create a series of commercial offerings. In general, the screening libraries contain ~350 compounds and have been optimized to cover as much diversity space as possible given the target class restrictions.  Currently we do not synthesize these compounds but rather we extensively mine > 10 million compounds to select the most appropriate material for our own screens and pass this experience on to our library customers.

 A number of in-house computational approaches including psuedo-3D pharmacophore mapping, Bayesian probability modeling and bio-property prediction schemes are used during our selection process. These may be tailored for specific target classes upon request.

Compounds may be screened by common methods such as x-ray crystallography, NMR, or SPR. Since the fragments are selected for solubility, they may also be appropriate for high-concentration biochemical screens and have been used successfully for protein families such as kinases.  Compounds arrive pre-plated in 96 well plates and have been shipped world-wide.

 

Please contact Leslie Hernandez for current pricing and discounts.

 

 
 
Fragment Library 1: First Pass Screen

The criteria for this library are more stringent than the commonly quoted rule-of-three. Potencies for compounds with these properties typically range from 1-10,000 uM. Highly soluble (200mM in 100% DMSO), the library is suitable for screening with NMR, SPR and x-ray crystallography. There are 352 compounds in total. We ship the library as dry films in 96 well plates. Compounds are pre-grouped into shape-diverse mixtures for crystallographic screens.

MW (Da)

154.2

H‐bond acc.

2.6

H‐bond donors

1.4

clogP

1.6

PSA (Å2)

52.1

 

Custom Fragment Libraries

Custom fragment libraries are available to address specific fragment-screening challenges and to allow customers to continue to pursue their target through fragment-based lead discovery.  These may be follow-on libraries based upon the hits from a screen with Fragment library 1. Custom fragment libraries may be designed to reflect specific chemical properties such as for a particular therapeutic area or be target or substrate biased.

MW (Da)

TBD

H‐bond acc.

TBD

H‐bond donors

TBD

clogP

TBD

PSA (Å2)

TBD