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(Compound sets focused on specific pharmaceutical targets)

One of the major characteristics of these databases is their high content of potential hits/leads. We called the method CSSATM (cluster-sampling-similarity analysis). The distinguishing feature of the method is the use of a unique large database of commercial and trial pharmaceuticals of known biological effect. This reference database comprises more than 150,000 structural units of information. It is based on a number of sources - Derwent WDI database, Negwer World Drug database, Mashkovski pharmaceuticals Db and IBS's proprietary Bio-DB. The first step is to develop a targeted sub-array for a chosen pharmaceutical area using a corresponding thesaurus of key words and/or structural templates. This is followed by Jarvis-Patrick clustering supported by MOLDIVS/DAYLIGHT software to generate cluster centroids and singletons of compounds of known bioeffect. Subsequent seeding of these centroids/singletons into the IBS Stock/Virtual libraries results in the formation of secondary clusters of the nearest analogs which by their structural-topological characteristics are closest analogs (though not often readily apparent) of compounds of known bioeffect. In total, such electronic-topological analogs (Tanimoto similarity coefficient higher than, e.g. 0.75) constitute a High-Hit sub-libraryTM with a high percentage of hits/leads for every particular pharmacological area.

Obviously, the High-Hit DBTM approach considerably enhances the effectiveness of screening programs and earns good profits.

Currently available are High-Hit sub-libraries of compounds that act as:
       Analgesics Cancerostatics
  Antiasthmatics Cardiovasculants
  Antibacterials CNS regulators
  Antidiabetics Fungistatics
  Antidiuretics Immunostimulants
  Anti-inflammatories Parasitocides
  Antipyretics Psychostimulants and psychomimetics
  Antirheumatics Tuberculostatics
  Antiulcer agents Virulicides

Apart from this, High-Hit DBsTM for any other specific pharmacological area can be prepared on request.

We offer compounds from High-Hit DBs to our customers as ready (pre-prepared) sets, but some further selection by the client can also be made to avoid duplication.


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