Pharma Algorithms
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ADME Batches


Trainable tools for selecting good lead compounds

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ADME/Tox filters are rule-based algorithms that:

  • Are tailored to handle drug-like compounds
  • Process up to 100,000 compounds in minutes
  • Are delivered as open-concept, "look-inside" logical trees
  • Can be refined, updated and customized with your data

Available Filters:

Tox Filter

Prediction of acute toxicity based on analysis of >30 000 compounds with LD50 values in mouse (intraperitoneal administration).
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Download a PowerPoint Presentation describing Acute Toxicity LD50 calculation procedure (422KB)

HIA Filter

Qualitative prediction of intestinal permeability based on analysis of experimental Human Intestinal Absorption (HIA) values from comprehensive literature sources.
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Solubility Predictor

Reliable predictions of qualitative and quantitative solubilities of drug-like compounds. Over 95% agreement with data from the Merck Index.
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Ionization Filter

Calculates ion fractions at any physiological pH conditions. Based on 1,300 generic classes that are characteristic to drug-like structures.
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Solve Problems. Do more than generate numbers

Identify good and bad leadsIdentify good and bad leadsHIA FilterSolubility FilterIonization FilterTox FilterSDF with up to 100,000 structures


  • Combine the existing filters into a consistent HTS system for identification of poor leads

  • Update each filter with your own expert knowledge by adding new rules

  • Catch new substructure-specific effects that cannot be described by generic descriptors

  • The cascade of four filters can screen >500 compounds per minute

  • Add new filters based on analysis of your data

  • Additional screens are under development - we are working on predicting P-gP and CYP 450 affinities

  • The following additional toxicity filters will be available shortly:

    • Acute toxicity, LD50, intravenous administration in mice, N=18925;
    • Acute toxicity, LD50, oral administration in mice: N=17150;
    • Acute toxicity, LD50, subcutaneous administration in mice: N=7066;
    • Acute toxicity, LD50, intraperitoneal administration in rats: N=3471;
    • Acute toxicity, LD50, oral administration in rats, N=5826.