Skip to main page content
Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2012 Oct;4(15):1907-32.
doi: 10.4155/fmc.12.150.

Computational Tools and Resources for Metabolism-Related Property Predictions. 1. Overview of Publicly Available (Free and Commercial) Databases and Software

Affiliations
Free PMC article

Computational Tools and Resources for Metabolism-Related Property Predictions. 1. Overview of Publicly Available (Free and Commercial) Databases and Software

Megan L Peach et al. Future Med Chem. .
Free PMC article

Abstract

Metabolism has been identified as a defining factor in drug development success or failure because of its impact on many aspects of drug pharmacology, including bioavailability, half-life and toxicity. In this article, we provide an outline and descriptions of the resources for metabolism-related property predictions that are currently either freely or commercially available to the public. These resources include databases with data on, and software for prediction of, several end points: metabolite formation, sites of metabolic transformation, binding to metabolizing enzymes and metabolic stability. We attempt to place each tool in historical context and describe, wherever possible, the data it was based on. For predictions of interactions with metabolizing enzymes, we show a typical set of results for a small test set of compounds. Our aim is to give a clear overview of the areas and aspects of metabolism prediction in which the currently available resources are useful and accurate, and the areas in which they are inadequate or missing entirely.

Figures

Figure 1
Figure 1. Predicted metabolizing enzyme interactions with the test set (Table 3)
Checkmarks indicate correct predictions, crosses indicate incorrect predictions and empty squares mean no prediction of the interaction was made. Confident predictions are shaded dark gray and uncertain predictions are shaded light gray. AP: ADMET Predictor 6.0; iC: isoCYP; MD: MetaDrug; PC: ACD/Percepta; PS: PASS 2011; SD: StarDrop 5.0; VT: VirtualToxLab 4.2.
Figure 1
Figure 1. Predicted metabolizing enzyme interactions with the test set (Table 3)
Checkmarks indicate correct predictions, crosses indicate incorrect predictions and empty squares mean no prediction of the interaction was made. Confident predictions are shaded dark gray and uncertain predictions are shaded light gray. AP: ADMET Predictor 6.0; iC: isoCYP; MD: MetaDrug; PC: ACD/Percepta; PS: PASS 2011; SD: StarDrop 5.0; VT: VirtualToxLab 4.2.
Figure 1
Figure 1. Predicted metabolizing enzyme interactions with the test set (Table 3)
Checkmarks indicate correct predictions, crosses indicate incorrect predictions and empty squares mean no prediction of the interaction was made. Confident predictions are shaded dark gray and uncertain predictions are shaded light gray. AP: ADMET Predictor 6.0; iC: isoCYP; MD: MetaDrug; PC: ACD/Percepta; PS: PASS 2011; SD: StarDrop 5.0; VT: VirtualToxLab 4.2.

Similar articles

See all similar articles

Cited by 4 articles

Publication types

Feedback