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Our General High Throughput Screening Set contains 856245 in-stock compounds. It is free of Pan-Assay Interference Compounds and toxic fragments such as hydrazones, N-oxides, nitrosogroups etc. You can download General HTS Set in sdf format; cherry-picking is available. We can also perform 3D pharmacophore similarity search in our General HTS set for your particular purposes.
Two pre-plated Diversity sets of General HTS Set comprising 10240 (33 plates) and 5120 (17 plates) compounds are also available. Instead of typically utilized topological fingerprints dissimilarity, we calculated the 3D Pharmacophore distance that considers pharmacophoric likeness of different functional groups, crucial difference between stereoisomers and mutual arrangement of the pharmacophores.

Download SDF of
General HTS Set (856245 compounds, 147 Mb zip archive, updated January 2018)
General HTS 10k Diversity Set (10240 compounds, 1.96 Mb zip archive)
General HTS 5k Diversity Set (5120 compounds, 1 Mb zip archive)

Lead-Like
Lead-like compound libraries are the major source of primary hits in drug discovery projects - either virtual screening or HTS. Using substances with lead-like profile increases further developability of the primary hit. We applied common leadlikeness filters to our General Screening set to obtain the Lead-Like library. It is available in two sizes: L and S, of 20696 and 4975 compounds correspondingly; these sets do not overlap and are both available for cherry-picking.
PhysChem profile of these libraries: MW ≤ 460, -4 ≤ SlogP ≤ 4.2, HBD count ≤ 5, HBA count ≤ 9, Rings count ≤ 4, RotBonds count ≤ 4.

Download SDF of
General Lead-like L Set (20696 compounds, 3.86 Mb zip archive)
General Lead-Like S Set (4975 compounds, 901 kb zip archive)

Fragment-Like
Fragment-based drug discovery concept is attractive because of easier approachability and modifiability of small molecules than of large ones. As criteria for fragments are stricter than for leads, fragments library appears to be smaller, but it could cover even more chemical space than the large drug- or leadlike set. Our General Fragments library is available in two sizes: L of 2568 and S of 354 compounds.
All our Fragments libraries accord with following PhysChem criteria: HeavyAtoms count ≤ 20, SlogP ≤ 3, HBD count ≤ 3, HBA count ≤ 3, RotBonds count ≤ 3.

Download SDF of
General Fragment-like L Set (2568 compounds, 379 kb zip archive)
General Fragment-like S Set (354 compounds, 49 kb zip archive)

Special Fragments
In the FBDD peculiarly functionalized molecules are often used, and this concerns not only fluorinated fragments; recently, attention to “heavy” Bromine-containing fragments has emerged. We propose two Special sets for Fragment-Based Drug Discovery.
NMR studies on 19F-containing molecules simplify and accelerate the fragment-based screening, not to mention reduction of the expenses. 19F NMR is a sensitive and relevant method for determining the interaction with target, the other advantage of Fluorine is its ability to significantly change the profile of the molecule without adding new reactive center. Our Fluorine Fragments set comprises 325 molecules that contain fluorine and accord with fragment-like profile.
Bromine-containing molecules are used in crystallographic studies to prove interactions with targets, but this method appeals to X-Ray studies instead of NMR spectroscopy. Our Heavy Fragments set comprises 497 compounds that correspond to fragment-likeness criteria and possess one Bromine or Iodine atom.

Download SDF of
Fluorine Fragments Set (325 compounds, 47 kb zip archive)
Heavy Fragments Set (497 compounds, 71 kb zip archive)

Special set - PPI
Protein-Protein interactions are a common target in today’s various drug discovery projects - PPIs are involved in the broadest range of processes in the living cell. Understanding this fact, we created a targeted set of PPI Modulators of 965 selected compounds which have the following physicochemical parameters: 400 ≤ MW ≤ 700, 1.5 ≤ SlogP ≤ 6.5, HBA count ≤ 9, 3 ≤ Rings count ≤ 6.

Download SDF of
PPI Modulators Set (965 compounds, 247 kb zip archive)

3D-Shaped lead- and fragment-like
Shape of the ligand is a crucial feature for its mode of action - non-planar molecules are more interesting than planar following the “Escape from Flatland” concept. 3D-shapeness in our special sets is defined by PMI/PBF parameters thresholds which are the best metrics now that describe shape of the molecule. We propose 3D-Shaped Lead-Like compounds set (in two sizes - L of 13697 and S of 1354 compounds) and 3D-Shaped Fragments set of 1058 compounds.

Download SDF of
3D-Shaped Lead-like L Set (13697 compounds, 2.62 Mb zip archive)
3D-Shaped Lead-like S Set (1354 compounds, 250 kb zip archive)
3D-Shaped Fragment-like Set (1058 compounds, 158 kb zip archive)

Targeted libraries
InterMed also provides targeted libraries upon request:

  • Adenosine receptors library
  • Angiogenesis library
  • Anti-inflammatory library
  • Anti-obesity and diabetes Library
  • Chemokines library
  • CNS targeted activity set
  • CYP inhibitors library
  • GABA receptors
  • Helicase focused library
  • Histaminergic ligand library
  • Mitotic kinases targeted library
  • Monoamine transporters library
  • Neglected diseases library
  • Polymerase focused library
  • Signaling pathways library
  • Tubulin polymerization apoptotic library

For more information on these libraries, please contact us at libs@intermedchemicals.com.

Building Blocks for organic synthesis. INTERMED's current portfolio of synthesized in-house Building Blocks includes 1,998,125 structures bearing active functional groups: aldehydes, carboxylic acids, amines and also easy to modify and reactive fragments. The database of compounds includes all possible classes of heterocyclic and carbocyclic aromatic and aliphatic compounds with diverse structural fragments. The stock compounds are available up to 30 - 50G for immediate delivery. Their purity is more than 95% (see Quality Assurance here) and re-synthesis up to 200G is guaranteed.

Download SDF of
Selected Intermed Building Blocks database (256221 compounds, July 2016)

In order to browse InterMed Chemicals building blocks, fragments, and screening compounds you can use Chem-Space.com - free on-line searchable database.




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