The CypComp Database is a freely available electronic database containing the compounds used to train and test the in silico metabolism prediction tools CypReact and CypBoM. Both of these tools were created using a machine learning approach to produce models that can predict the cytochrome P450-mediated metabolism of chemical compounds. The database houses CypReact's training set of 1631 compounds and testing set of 169 compounds, each of which is labelled as a reactant or non-reactant for each of the nine most important human CYP enzymes. CypBoM's training set of 679 compounds and testing set of 73 compounds is also available, each with a listing of its bonds of metabolism (BoMs) (i.e. the exact bonds where each CYP enzyme metabolizes the given compound). All CypComp data is supported by scientific literature, is downloadable, and is intended for applications in pharmaceutics, toxicology, environmental monitoring, metabolomics, food science, and personalized medicine. CypBoM is included as a module of CyProduct and is downloadable from its repository.
Citing the CypComp Database
The CypComp Database is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (CypComp Database) and the original publication (see below). We ask that users who download significant portions of the database cite the following paper in any resulting publications.
Please cite:
- Tian S, Djoumbou-Feunang Y, Greiner R, Wishart DS, CypReact: A Software Tool for in Silico Reactant Prediction for Human Cytochrome P450 Enzymes. J Chem Inf Model. 2018 Jun 25;58(6):1282-1291. 29738669