IQ Libraries

Generate knowledge based fragment and scaffold libraries from supplier compound lists.

Establish a similar system in-house.










Knowledge based fragment libraries for your research.


Use our pre-made, vendor independent database


Or apply our system in-house and include your proprietary data.

ebisu group

chemogenomix © 2012

Read more below

Overview

There are now so many fragment and scaffold library suppliers.

But which ones suit your needs best?

Find fragments with good hit rates against a chosen target family or deliberately prioritise novelty over precedence.

Matches to compounds in the ChEMBL database enable intelligent, knowledge-based selection.

  1. Find fragments that are substructures of compounds already assayed & reported in respected journals and recorded in ChEMBL.

  2. Parent compounds have Ligand Efficiencies of 0.3 or better.

  3. Assayed targets known.

  4. Targets organised into broader protein families for ease of use.

  5. RO3 compliant.

Fragments:
To qualify by our standard method they must be
 Substructures of compounds successfully assayed against known targets & reported in respected journals. 
 Parent compounds have Ligand Efficiencies of 0.3 or better.
 Back-referenced parent compounds link to assayed targets.
 Targets organised into broader protein families for ease of use.
 Assay data for parent compounds is indicator of research potential for a fragment.
 RO3 compliant.

With IQ Libraries you have the flexibility to:
 Purchase complete knowledge-base for >3000 fragments with relationships to parent compounds, assayed targets and associated data
 Order actual compounds from our standard library subset
 Select criteria for a customised library of compounds based on specific protein families or broad coverage, it’s your choice
 Customise for preferred vendors.
 Determine the overall size of library to suit internal requirements.

Complementarity of Approaches
 Our approach is vendor-independent so we can process any library. 
 We compared our standard IQ Fragment Knowledge-Base, generated by analysing >1 million available compounds, with a specific fragment library from a popular vendor:

IQ
 Vendor-independent approach.
 Library, selected from >1 million starting compounds.
 3,000 fragments identified.
 Comparison with popular Vendor Fragment Library with 995 compounds reveals only 188 compounds in both.
 Only 2/3 of vendor fragments passed tests applied to IQ Fragment set.
 Only IQ approach links to historic success.
Fragment Methodology
Scaffold compounds
To qualify by our standard method they must be
 Have recurrent molecular frameworks
 Parent compounds with Ligand Efficiencies of 0.3 or better.
 Back-referenced to assayed compounds, the protein family targets and assay data.
 <350 MWt
 20 < Heavy Atoms < 30


With IQ Libraries you have the flexibility to:
Purchase complete scaffold knowledge-base with relationships to parent compounds, assayed targets and associated data.
Order actual compounds from our standard library subset
Select criteria for a customised library of compounds based on specific protein families or broad coverage, it’s your choice
Customise for preferred vendors.
Determine overall size of library to suit internal requirements.

Scaffold Methodology
Complementarity
 Our approach is vendor-independent. 
 We compared our IQ Fragment Knowledge-Base, selected from a starting set of >1 million available compounds, with a fragment library from a popular vendor.
 IQ Knowledge-Base includes 3,000 fragments
 Vendor Fragment Library has 995
 Only 188 compounds in both.
 Only 2/3 of vendor fragments passed tests applied to IQ Fragment set.
 Only IQ approach links to historic success.

Compound driven search

  1. If you have run a screen based on fragments from our library, use the interface to look for trends in your hits.

  2. Some may cluster towards a particular family, or an unexpected overlap with compounds from other families might be observed.

  3. Or if you are planning a screen survey fragments in database or filter fragments by size or family to get new ideas.

Target driven search

  1. Select your target of interest or widen the search so that sufficient fragments are selected for your project.

  2. Survey compounds that have previously been assayed for your proteins of interest.

  3. Widen acceptance criteria by considering homologues.

  4. Perform screening assay and then re-use system to interpret results.

Flexibility
Purchase complete scaffold knowledge-base with relationships to parent compounds, assayed targets and associated data.
Order actual compounds from our standard library subset
Select criteria for a customised library of compounds based on specific protein families or broad coverage, it’s your choice
Customise for preferred vendors.
Determine overall size of library to suit internal requirements.

For any fragment of interest simply select the family of interest (or others) to see exactly which compounds align to that fragment as well as precisely which target was assayed and what the assay values were. Link out to ChEMBL for even more detail.

For details of IQ Library method click here

For details of method click here

LIVTLLFASLVTTYLVVLNFAILPSLQ

REIYRELGISLYSNEAAEEAGTIPQER

LSPNIWVRVPLTEIHQGDFSPGAWLFI

LQVGKGIIPPPLMSEQDGYLAESINKD

TALYPGSIEVKMHPLSIKRAVAN

sample compound csv

Starvue - View of Output Data

CSV file

IQ Fragment Library
  1. Purchase our pre-calculated knowledge-base of >3000 fragments with general availability from a range of suppliers.

  2. Explore relationships to parent compounds, assayed targets and associated data.

  3. Select for specific protein families or broad coverage, it’s your choice

  4. Prioritise for preferred vendors.

  5. Determine the overall size of library to suit internal requirements.

Flexibility
Complementarity
IQ Libraries