ACD/Labs Percepta Platform—Insight-driven Decision Support for Teams That Design and Synthesize New Chemical Entities

Predict Sites of CYP-Mediated Metabolism

Cytochrome P450 Regioselectivity module in ACD/Percepta

The Cytochrome P450 Regioselectivity module in ACD/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.

Features

  • Predict metabolic soft spots for metabolism by human liver microsomes (HLM), and the five major Cytochrome 450 enzymes (CYP3A4, CYP2D6, CYP2C9, CYP2C19, and CYP1A2) at-a-glance with color-mapping on the structure
  • View metabolic reactions for each isoformóranked from most probable, to least likely to occur
  • Browse analogous sites of metabolic liability in the internal training set
  • Each prediction is provided with a Reliability Index, so you can judge the accuracy of prediction

Benefits

  • Identify metabolic sites on new chemical entities
  • Guide chemical synthesis of compounds with improved metabolic properties
  • Help identify and elucidate likely metabolite structures

To complete the P450 prediction package, ACD/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.