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Our High Throughput Screening Set contains 1966445 compounds (both in-stock and make-on-demand). 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.

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General HTS Set (1966445 compounds, updated June 2020)
General HTS 10k Diversity Set (10240 compounds)
General HTS 5k Diversity Set (5120 compounds)

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 19841 and 4595 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.

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General Lead-like L Set (19841 compounds)
General Lead-Like S Set (4595 compounds)

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 2396 and S of 318 compounds.
All our Fragments libraries accord with following PhysChem criteria: HeavyAtoms count ≤ 20, SlogP ≤ 3, HBD count ≤ 3, HBA count ≤ 3, RotBonds count ≤ 3.

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General Fragment-like L Set (2396 compounds)
General Fragment-like S Set (318 compounds)

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 317 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 489 compounds that correspond to fragment-likeness criteria and possess one Bromine or Iodine atom.

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Fluorine Fragments Set (305 compounds)
Heavy Fragments Set (480 compounds)

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 960 selected compounds which have the following physicochemical parameters: 400 ≤ MW ≤ 700, 1.5 ≤ SlogP ≤ 6.5, HBA count ≤ 9, 3 ≤ Rings count ≤ 6.

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PPI Modulators Set (960 compounds)

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 13126 and S of 1240 compounds) and 3D-Shaped Fragments set of 993 compounds.

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3D-Shaped Lead-like L Set (13126 compounds)
3D-Shaped Lead-like S Set (1240 compounds)
3D-Shaped Fragment-like Set (993 compounds)

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.

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Selected Intermed Building Blocks database (1743890 compounds)

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