Predict Metabolic Soft Spots for Metabolism by Human Liver Microsomes and Cytochrome P450 Enzymes from Structure with ACD/Regioselectivity of Metabolism | Percepta Predictors
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ACD/Regioselectivity of Metabolism

The Cytochrome P450 (CYP450) Regioselectivity module in Percepta provides valuable insights into a compound's metabolic profile early in the drug discovery process when little or no experimental information is available, and labor intensive investigation of each compound in the screening process is prohibited by the large number of compounds involved.



Data Sources

Peer-reviewed original articles with analytical identification of the metabolites observed after the incubation of compound with human liver microsomes or recombinant cytochrome P450 enzymes. In these compounds each carbon atom, with at least one hydrogen attached, produced a new data point that was considered positive if a metabolic reaction taking place at that site was experimentally observed, and negative otherwise).

Training set size: >900 compounds

Isoform No. of Data Points
CYP1A2 6464
CYP2C19 5474
CYP2C9 6645
CYP2D6 6708
CYP3A4 7728
Overall HLM data 8791

To complete the P450 prediction package, Percepta also offers modules for the prediction of substrates and inhibitors of the five major isoforms of Cytochrome P450, as a complement to early high-throughput screening assays. These modules are trainable with in-house data, so that you can customize the model to better reflect your chemical space.

Deployment Options

ACD/Regioselectivity of Metabolism Model predictions are available as a browser-based thin client application in Percepta Portal; a thick client product (Percepta for the Desktop); and a batch calculator (Percepta Batch).

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